trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid

C14H18N2O3 — CID 101215787

IUPACtrans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)CCCC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3/c15-14(13(18)19)9-5-4-8-11(14)16-12(17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,15H2,(H,16,17)(H,18,19)/t11-,14+/m0/s1
InChIKeyWNKFYDQUVGFEQQ-SMDDNHRTSA-N
MW262.31 g/mol
LogP1.14
Rot. Bonds3

About trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid

trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid (PubChem CID 101215787) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid
PubChem CID101215787
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametrans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)CCCC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3/c15-14(13(18)19)9-5-4-8-11(14)16-12(17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,15H2,(H,16,17)(H,18,19)/t11-,14+/m0/s1
InChIKeyWNKFYDQUVGFEQQ-SMDDNHRTSA-N
XLogP1.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
N-(1-methyl-1-azaspiro[4.5]decan-4-yl)benzamide
CID 13282861
2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210673
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
N-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)benzamide
CID 18463125
3-[(2,2-dimethylcyclopentyl)carbamoyl]benzoic acid
CID 79872488
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 90711464
2-[(3,4-difluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211631
N-(oxan-2-yl)benzamide
CID 3717262

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid (CID 101215787) is trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid is N[C@]1(C(=O)O)CCCC[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid?
The InChIKey is WNKFYDQUVGFEQQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-14(13(18)19)9-5-4-8-11(14)16-12(17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,15H2,(H,16,17)(H,18,19)/t11-,14+/m0/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid?
trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid is sourced from PubChem (CID 101215787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).