6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C15H16NO3- — CID 4745378

IUPAC6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cccc(NC(=O)C2CC=CCC2C(=O)[O-])c1
InChIInChI=1S/C15H17NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-6,9,12-13H,7-8H2,1H3,(H,16,17)(H,18,19)/p-1
InChIKeyOCEVOKQSAMKYJY-UHFFFAOYSA-M
MW258.30 g/mol
LogP1.27
Rot. Bonds3

About 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4745378) has the molecular formula C15H16NO3- and a molecular weight of 258.30 g/mol. Its IUPAC name is 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID4745378
Molecular FormulaC15H16NO3-
Molecular Weight258.30 g/mol
Exact Mass258.11
IUPAC Name6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1cccc(NC(=O)C2CC=CCC2C(=O)[O-])c1
InChIInChI=1S/C15H17NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-6,9,12-13H,7-8H2,1H3,(H,16,17)(H,18,19)/p-1
InChIKeyOCEVOKQSAMKYJY-UHFFFAOYSA-M
XLogP1.27
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873838
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11917216
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7298117
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958162
(1R,6R)-6-[(3-hydroxy-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 8893564
2-N-(3-fluorophenyl)-1-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141073
(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6986777

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 4745378) is 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1cccc(NC(=O)C2CC=CCC2C(=O)[O-])c1.
What is the InChIKey of 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OCEVOKQSAMKYJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-6,9,12-13H,7-8H2,1H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4745378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).