(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H21NO3 — CID 842157

IUPAC(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccccc2C)[C@@H](C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-10-6-4-5-7-15(10)18-16(19)13-8-11(2)12(3)9-14(13)17(20)21/h4-7,13-14H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1
InChIKeyZBWAPLCZGONKAM-KBPBESRZSA-N
MW287.36 g/mol
LogP3.38
Rot. Bonds3

About (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 842157) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID842157
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)Nc2ccccc2C)[C@@H](C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-10-6-4-5-7-15(10)18-16(19)13-8-11(2)12(3)9-14(13)17(20)21/h4-7,13-14H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1
InChIKeyZBWAPLCZGONKAM-KBPBESRZSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.38
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,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7334021
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
2-amino-N-(2-methylphenyl)cyclopentane-1-carboxamide
CID 64818336
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
2-N-cyclopentyl-1-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109132069
(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
2-N-(4-chlorophenyl)-1-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140926
(1R,6S)-N-(2-methylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 796671

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 842157) is (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@H](C(=O)Nc2ccccc2C)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZBWAPLCZGONKAM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10-6-4-5-7-15(10)18-16(19)13-8-11(2)12(3)9-14(13)17(20)21/h4-7,13-14H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 842157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).