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

C15H16ClNO3 — CID 801233

IUPAC(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccccc1NC(=O)[C@H]1CC(Cl)=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-9-4-2-3-5-13(9)17-14(18)12-8-10(16)6-7-11(12)15(19)20/h2-6,11-12H,7-8H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyHBLFJQTWODVYNC-RYUDHWBXSA-N
MW293.75 g/mol
LogP3.17
Rot. Bonds3

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

(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 801233) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID801233
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccccc1NC(=O)[C@H]1CC(Cl)=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-9-4-2-3-5-13(9)17-14(18)12-8-10(16)6-7-11(12)15(19)20/h2-6,11-12H,7-8H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyHBLFJQTWODVYNC-RYUDHWBXSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
(1R,6R)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971482
(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971481
(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7376061
2-N-(4-chlorophenyl)-1-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140926
(1R,6R)-4-chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802893
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1311027

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 801233) is (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccccc1NC(=O)[C@H]1CC(Cl)=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HBLFJQTWODVYNC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-4-2-3-5-13(9)17-14(18)12-8-10(16)6-7-11(12)15(19)20/h2-6,11-12H,7-8H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 801233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).