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2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid

PubChem CID
56965736
Structure
2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid_small.png
2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 952681-82-2
  • 2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid
  • 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid
  • 2-(1'-tert-butoxycarbonylspiro[chromane-2,4'-piperidine]-4-yl)acetic acid
  • MFCD12198637
Molecular Weight
361.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-05-21
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(1'-(tert-Butoxycarbonyl)spiro[chroman-2,4'-piperidine]-4-yl)acetic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H27NO5/c1-19(2,3)26-18(24)21-10-8-20(9-11-21)13-14(12-17(22)23)15-6-4-5-7-16(15)25-20/h4-7,14H,8-13H2,1-3H3,(H,22,23)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

LYCHAPYFHHUAFB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C)(C)OC(=O)N1CCC2(CC1)CC(C3=CC=CC=C3O2)CC(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C20H27NO5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

952681-82-2

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
361.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
361.18892296 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
361.18892296 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
76.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
533
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Information Sources

  1. EPA DSSTox
    [1'-(tert-Butoxycarbonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl]acetic acid
    https://comptox.epa.gov/dashboard/DTXSID40719220
  2. Wikidata
    [1'-(tert-Butoxycarbonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-yl]acetic acid
    https://www.wikidata.org/wiki/Q82657529
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS