6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C15H17NO3 — CID 621132

IUPAC6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ccccc1
InChIInChI=1S/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-7,12-13H,8-10H2,(H,16,17)(H,18,19)
InChIKeyAOHGIEMTQYNCBP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.97
Rot. Bonds4

About 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 621132) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID621132
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ccccc1
InChIInChI=1S/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-7,12-13H,8-10H2,(H,16,17)(H,18,19)
InChIKeyAOHGIEMTQYNCBP-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butanoic acid, 4-(benzoylamino)-
CID 37118
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic Acid
CID 4314943
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
2-(Benzylcarbamoyl)cyclohexane-1-carboxylic acid
CID 2841812
4-[(2-Phenylacetyl)amino]butanoic acid
CID 336005
6-Benzamidohexanoic acid
CID 70388
6-{[(4-Phenylbutyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932841
2-({[2-(4-Fluorophenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 3112062
6-((4-Methylbenzyl)carbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4063647
3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
5-[(4-Methylbenzyl)amino]-5-oxopentanoic acid
CID 2169806

Frequently Asked Questions

What is the IUPAC name of 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 621132) is 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCc1ccccc1.
What is the InChIKey of 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AOHGIEMTQYNCBP-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/h1-7,12-13H,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 621132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).