(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C18H22NO3- — CID 7334021

IUPAC(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)Nc2cccc(C)c2C)[C@H](C(=O)[O-])C1
InChIInChI=1S/C18H23NO3/c1-10-6-5-7-16(13(10)4)19-17(20)14-8-11(2)12(3)9-15(14)18(21)22/h5-7,14-15H,8-9H2,1-4H3,(H,19,20)(H,21,22)/p-1/t14-,15-/m1/s1
InChIKeyZBGXCMJLVANBLQ-HUUCEWRRSA-M
MW300.38 g/mol
LogP2.35
Rot. Bonds3

About (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7334021) has the molecular formula C18H22NO3- and a molecular weight of 300.38 g/mol. Its IUPAC name is (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7334021
Molecular FormulaC18H22NO3-
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)Nc2cccc(C)c2C)[C@H](C(=O)[O-])C1
InChIInChI=1S/C18H23NO3/c1-10-6-5-7-16(13(10)4)19-17(20)14-8-11(2)12(3)9-15(14)18(21)22/h5-7,14-15H,8-9H2,1-4H3,(H,19,20)(H,21,22)/p-1/t14-,15-/m1/s1
InChIKeyZBGXCMJLVANBLQ-HUUCEWRRSA-M
XLogP2.35
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
1-N-(2,3-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140804
2-N-(4-acetamidophenyl)-1-N-(2,3-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141946
N-(2,3-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906227
4-amino-N-(2,3-dimethylphenyl)oxolane-3-carboxamide
CID 66240994
N-(2,3-dimethylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382669
2-N-butyl-1-N-(2,3-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109131309
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744
1-N-(2,3-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109141940
1-N-(2,3-dimethylphenyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137231

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7334021) is (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@@H](C(=O)Nc2cccc(C)c2C)[C@H](C(=O)[O-])C1.
What is the InChIKey of (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is ZBGXCMJLVANBLQ-HUUCEWRRSA-M. The full InChI is InChI=1S/C18H23NO3/c1-10-6-5-7-16(13(10)4)19-17(20)14-8-11(2)12(3)9-15(14)18(21)22/h5-7,14-15H,8-9H2,1-4H3,(H,19,20)(H,21,22)/p-1/t14-,15-/m1/s1.
What are the key properties of (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7334021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).