(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H17Cl2NO3 — CID 896988

IUPAC(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C16H17Cl2NO3/c1-8-3-13(14(16(21)22)4-9(8)2)15(20)19-12-6-10(17)5-11(18)7-12/h5-7,13-14H,3-4H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyVDBPMDLICMFYOB-UONOGXRCSA-N
MW342.22 g/mol
LogP4.38
Rot. Bonds3

About (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 896988) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID896988
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C16H17Cl2NO3/c1-8-3-13(14(16(21)22)4-9(8)2)15(20)19-12-6-10(17)5-11(18)7-12/h5-7,13-14H,3-4H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyVDBPMDLICMFYOB-UONOGXRCSA-N
XLogP4.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.38
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)-6-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29055994
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
2-[(3,5-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 75115965
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761
(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
(1S,6S)-6-(dibenzofuran-3-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1203748

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 896988) is (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VDBPMDLICMFYOB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-8-3-13(14(16(21)22)4-9(8)2)15(20)19-12-6-10(17)5-11(18)7-12/h5-7,13-14H,3-4H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 342.22 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 896988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).