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(1S,2R)-2-azaniumylcyclohexane-1-carboxylate

PubChem CID
7128324
Structure
(1S,2R)-2-azaniumylcyclohexane-1-carboxylate_small.png
(1S,2R)-2-azaniumylcyclohexane-1-carboxylate_3D_Structure.png
(1S,2R)-2-azaniumylcyclohexane-1-carboxylate__Crystal_Structure.png
Molecular Formula
Synonyms
  • (1S,2R)-2-azaniumylcyclohexane-1-carboxylate
  • Cyclohexanecarboxylic acid, 2-amino-, (1S,2R)- (9CI)
Molecular Weight
143.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-07-29
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1S,2R)-2-azaniumylcyclohexane-1-carboxylate.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Fábián, László; Kálmán, Alajos; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna Cs.. Crystal Engineering with Alicyclic β-Amino Acids: Construction of Hydrogen-Bonded Bilayers. Crystal Growth & Design 2005;5(2):773-. DOI: 10.1021/cg0497997
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
5.160 Å
b
6.383 Å
c
12.281 Å
α
95.11 °
β
100.51 °
γ
108.97 °
Z
2
Z'
1
Residual factor
0.1070

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R)-2-azaniumylcyclohexane-1-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H13NO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

USQHEVWOPJDAAX-NTSWFWBYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1CC[C@H]([C@H](C1)C(=O)[O-])[NH3+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H13NO2
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
143.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.8
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
143.094628657 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
143.094628657 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
67.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
130
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
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2011.04.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Instrument Name
Jeol JMS-D300
Source of Spectrum
RCM-7-1122-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Chemical Co-Occurrences in Patents

7.2 Chemical-Disease Co-Occurrences in Patents

7.3 Chemical-Gene Co-Occurrences in Patents

8 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. SpectraBase
    cis-2-aminocyclohexanecarboxylic acid
    https://spectrabase.com/spectrum/J9T6q3kbEZV
  3. PubChem
CONTENTS