(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H21NO3 — CID 27475382

IUPAC(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-11-7-9-13(10-8-11)12(2)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-10,12,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t12-,14+,15+/m1/s1
InChIKeySFRVWLRUQWXEPE-SNPRPXQTSA-N
MW287.36 g/mol
LogP2.84
Rot. Bonds4

About (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 27475382) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID27475382
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-11-7-9-13(10-8-11)12(2)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-10,12,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t12-,14+,15+/m1/s1
InChIKeySFRVWLRUQWXEPE-SNPRPXQTSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.84
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-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81351475
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
2-[1-(4-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974742
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331244
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93037484
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
cis-(1S,2R)-2-methyl-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]cyclopropane-1-carboxamide
CID 51416074

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 27475382) is (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc([C@@H](C)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SFRVWLRUQWXEPE-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-7-9-13(10-8-11)12(2)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-10,12,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t12-,14+,15+/m1/s1.
What are the key properties of (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27475382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).