(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H17ClN2O4 — CID 94599129

IUPAC(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCNC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C16H17ClN2O4/c1-18-14(20)12-7-6-9(8-13(12)17)19-15(21)10-4-2-3-5-11(10)16(22)23/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyZZRMAYBVAHXFRN-MNOVXSKESA-N
MW336.78 g/mol
LogP2.31
Rot. Bonds4

About (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 94599129) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID94599129
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCNC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C16H17ClN2O4/c1-18-14(20)12-7-6-9(8-13(12)17)19-15(21)10-4-2-3-5-11(10)16(22)23/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyZZRMAYBVAHXFRN-MNOVXSKESA-N
XLogP2.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
2-chloro-4-(diethylcarbamoylamino)-N-methylbenzamide
CID 47325825
N-[3-chloro-4-(methylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119742686
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981977
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785692
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 94599129) is (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CNC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1Cl.
What is the InChIKey of (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZZRMAYBVAHXFRN-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-18-14(20)12-7-6-9(8-13(12)17)19-15(21)10-4-2-3-5-11(10)16(22)23/h2-3,6-8,10-11H,4-5H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 94599129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).