3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid

C15H17NO5 — CID 761879

IUPAC3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H17NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h3-5,8,11-12H,1-2,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m1/s1
InChIKeyLHZDDILKQAJPCN-VXGBXAGGSA-N
MW291.30 g/mol
LogP2.21
Rot. Bonds4

About 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid

3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid (PubChem CID 761879) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
PubChem CID761879
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H17NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h3-5,8,11-12H,1-2,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m1/s1
InChIKeyLHZDDILKQAJPCN-VXGBXAGGSA-N
XLogP2.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977967
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 42561915
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
trans-(1R,2R)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314180
trans-(1S,2S)-2-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314181
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid (CID 761879) is 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid?
The InChIKey is LHZDDILKQAJPCN-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h3-5,8,11-12H,1-2,6-7H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid?
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 761879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).