1,3-Dihydro-alpha-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid
PubChem CID
2764372
Structure
Molecular Formula
Synonyms
- 101004-93-7
- 3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
- 3-Methyl-2-(1-oxoisoindolin-2-yl)butanoic acid
- 3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
- 3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
Molecular Weight
233.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-19
- Modify:2024-12-28
Chemical Structure Depiction
3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JULAETYRRYJIAR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)C(C(=O)O)N1CC2=CC=CC=C2C1=O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C13H15NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 101004-93-7
- 3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
- 3-Methyl-2-(1-oxoisoindolin-2-yl)butanoic acid
- 3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
- 3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
- 3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanoic acid
- 2H-Isoindole-2-acetic acid, 1,3-dihydro-a-(1-methylethyl)-1-oxo-
- 2H-Isoindole-2-acetic acid, 1,3-dihydro-alpha-(1-methylethyl)-1-oxo-
- Oprea1_583491
- SCHEMBL16266923
- JULAETYRRYJIAR-UHFFFAOYSA-N
- 3-Methyl-2-(1-oxo-1,3-dihydro-isoindol-2-yl)-butyric acid
- DTXSID501179655
- ALBB-007416
- BEA00493
- MFCD00664642
- AKOS000266616
- AKOS016143004
- SB65387
- SY165026
- 3-Methyl-2-(1-oxoisoindolin-2-yl)butanoicacid
- 8L-016
- EN300-297112
- AN-584/42472096
- 2H-Isoindole-2-acetic acid, 1,3-dihydro--(1-methylethyl)-1-oxo-
- 1,3-Dihydro-alpha-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid
- 1,3-Dihydro-I+/--(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid
- 3-Methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid, AldrichCPR
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
233.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
233.10519334 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
233.10519334 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
NIST Number
318401
Library
Main library
Total Peaks
58
m/z Top Peak
188
m/z 2nd Highest
190
m/z 3rd Highest
233
Thumbnail
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Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JULAETYRRYJIAR-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1,3-Dihydro-α-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acidhttps://commonchemistry.cas.org/detail?cas_rn=101004-93-7
- EPA DSSTox1,3-Dihydro-α-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acidhttps://comptox.epa.gov/dashboard/DTXSID501179655
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Methyl-2-(1-oxo-1,3-dihydro-isoindol-2-yl)-butyric acidhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acidhttps://spectrabase.com/spectrum/4e2dBSmzFBB
- PubChem
- PATENTSCOPE (WIPO)SID 398062934https://pubchem.ncbi.nlm.nih.gov/substance/398062934
CONTENTS