2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid

C15H15NO5 — CID 747081

IUPAC2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C15H15NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyFJNRILQBTDQAJE-VHSXEESVSA-N
MW289.29 g/mol
LogP1.99
Rot. Bonds4

About 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid

2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid (PubChem CID 747081) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
PubChem CID747081
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C15H15NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyFJNRILQBTDQAJE-VHSXEESVSA-N
XLogP1.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
2-[[6-(dimethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 23474978
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid (CID 747081) is 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The InChIKey is FJNRILQBTDQAJE-VHSXEESVSA-N. The full InChI is InChI=1S/C15H15NO5/c17-13(9-5-1-2-6-10(9)14(18)19)16-12-8-4-3-7-11(12)15(20)21/h1-4,7-10H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t9-,10+/m0/s1.
What are the key properties of 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid?
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 747081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).