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

C17H21NO3 — CID 17281542

IUPAC6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(NC(=O)C1CC=CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-2-15(12-8-4-3-5-9-12)18-16(19)13-10-6-7-11-14(13)17(20)21/h3-9,13-15H,2,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyNPJLSISMLZDALL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.92
Rot. Bonds5

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

6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 17281542) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID17281542
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(NC(=O)C1CC=CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-2-15(12-8-4-3-5-9-12)18-16(19)13-10-6-7-11-14(13)17(20)21/h3-9,13-15H,2,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyNPJLSISMLZDALL-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.92
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

(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5082328
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
2-[1-(4-methylphenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975840
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962407
2-[1-(4-chlorophenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974662
(1S,6S)-6-[[(S)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11893824
2-[1-(4-methylphenyl)propylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978215
(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962371
2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983
N-(1-phenylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119279862
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106223888

Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 17281542) is 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCC(NC(=O)C1CC=CCC1C(=O)O)c1ccccc1.
What is the InChIKey of 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NPJLSISMLZDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-15(12-8-4-3-5-9-12)18-16(19)13-10-6-7-11-14(13)17(20)21/h3-9,13-15H,2,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17281542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).