(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H16ClNO3 — CID 40872987

IUPAC(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H16ClNO3/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m1/s1
InChIKeyZNZJVRSXPPGVOO-GHMZBOCLSA-N
MW293.75 g/mol
LogP3.25
Rot. Bonds3

About (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40872987) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40872987
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H16ClNO3/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m1/s1
InChIKeyZNZJVRSXPPGVOO-GHMZBOCLSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107807118
(1S,6S)-6-[(4-methyl-2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184908
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1S,6S)-6-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39729016
2-amino-N-(2-chloro-4-methylphenyl)cyclohexane-1-carboxamide
CID 64822911
(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962558
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 40872987) is (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(Cl)c1.
What is the InChIKey of (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZNZJVRSXPPGVOO-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-6-7-13(12(16)8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m1/s1.
What are the key properties of (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40872987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).