2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid

C15H17NO3 — CID 4990695

IUPAC2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-3,6-7H,4-5,8-10H2,(H,16,17)(H,18,19)
InChIKeyVBPUMXPAHKOVBW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.26
Rot. Bonds4

About 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid

2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid (PubChem CID 4990695) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
PubChem CID4990695
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-3,6-7H,4-5,8-10H2,(H,16,17)(H,18,19)
InChIKeyVBPUMXPAHKOVBW-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117063
4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
CID 118562065
N-benzylazonane-1-carboxamide
CID 130689649
4-(benzamidomethyl)benzoic acid
CID 10879683
N-benzyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 44667187
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
2-[benzyl(methyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270852
N-benzyl-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxamide
CID 14182204
cyclohexene-1,2-dicarboxylic acid
CID 6958
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid (CID 4990695) is 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)NCc2ccccc2)CCCC1.
What is the InChIKey of 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid?
The InChIKey is VBPUMXPAHKOVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-3,6-7H,4-5,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid?
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 4990695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).