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2-(1-sec-Butoxycarbonyl-2-piperidyl)acetic acid

PubChem CID
85992116
Structure
2-(1-sec-Butoxycarbonyl-2-piperidyl)acetic acid_small.png
2-(1-sec-Butoxycarbonyl-2-piperidyl)acetic acid_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL15271618
  • OMRINPAHALFCIC-UHFFFAOYSA-N
  • DS-022150
  • 2-(1-sec-Butoxycarbonyl-2-piperidyl)acetic acid
  • 749864-16-2
Molecular Weight
243.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-11-03
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(1-sec-Butoxycarbonyl-2-piperidyl)acetic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-butan-2-yloxycarbonylpiperidin-2-yl)acetic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC(C)OC(=O)N1CCCCC1CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H21NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
243.30 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 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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
243.14705815 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
243.14705815 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
66.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
280
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
2
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 2012.11.26)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 16
View All
Authors
Kevin S. Jewell; Björn Ehlig; Arne Wick
Instrument
TripleTOF 6600 SCIEX
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10
Fragmentation Mode
CID
Column Name
Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
Retention Time
9.741 min
Precursor m/z
244.1543
Precursor Adduct
[M+H]+
Top 5 Peaks

144.1038 999

188.0915 442

170.0796 80

84.0783 43

128.0678 14

Thumbnail
Thumbnail
License
dl-de/by-2-0
2 of 16
View All
Authors
Kevin S. Jewell; Björn Ehlig; Arne Wick
Instrument
TripleTOF 6600 SCIEX
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20
Fragmentation Mode
CID
Column Name
Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
Retention Time
9.741 min
Precursor m/z
244.1543
Precursor Adduct
[M+H]+
Top 5 Peaks

144.1045 999

84.0791 375

128.0684 86

170.0794 30

188.0904 12

Thumbnail
Thumbnail
License
dl-de/by-2-0

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Information Sources

CONTENTS