(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate

C16H15ClNO4- — CID 7334600

IUPAC(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c1
InChIInChI=1S/C16H16ClNO4/c1-9(19)10-3-2-4-12(7-10)18-15(20)14-8-11(17)5-6-13(14)16(21)22/h2-5,7,13-14H,6,8H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,14-/m0/s1
InChIKeyWOIGSWDJDIGQSS-KBPBESRZSA-M
MW320.75 g/mol
LogP1.73
Rot. Bonds4

About (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate (PubChem CID 7334600) has the molecular formula C16H15ClNO4- and a molecular weight of 320.75 g/mol. Its IUPAC name is (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
PubChem CID7334600
Molecular FormulaC16H15ClNO4-
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Name(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c1
InChIInChI=1S/C16H16ClNO4/c1-9(19)10-3-2-4-12(7-10)18-15(20)14-8-11(17)5-6-13(14)16(21)22/h2-5,7,13-14H,6,8H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,14-/m0/s1
InChIKeyWOIGSWDJDIGQSS-KBPBESRZSA-M
XLogP1.73
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-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

(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342
(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428500
N-(3-acetylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013625
(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
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
CID 7122726
N-(3-acetylphenyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 18082486
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6936851

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate (CID 7334600) is (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate is CC(=O)c1cccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])c1.
What is the InChIKey of (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate?
The InChIKey is WOIGSWDJDIGQSS-KBPBESRZSA-M. The full InChI is InChI=1S/C16H16ClNO4/c1-9(19)10-3-2-4-12(7-10)18-15(20)14-8-11(17)5-6-13(14)16(21)22/h2-5,7,13-14H,6,8H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,14-/m0/s1.
What are the key properties of (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate has a molecular weight of 320.75 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7334600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).