(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO3 — CID 7109014

IUPAC(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-7,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyPVYMNIJDLNZWFT-OLZOCXBDSA-N
MW273.33 g/mol
LogP2.91
Rot. Bonds3

About (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7109014) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7109014
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-7,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyPVYMNIJDLNZWFT-OLZOCXBDSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[(2,6-dimethylphenyl)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

(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
2-[(2-chloro-6-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 66252015
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981703
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 5061547
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 95044155
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7109014) is (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(C)c1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PVYMNIJDLNZWFT-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-7,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7109014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).