(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18N2O4 — CID 8893563

IUPAC(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCNC(=O)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-17-14(19)12-8-4-5-9-13(12)18-15(20)10-6-2-3-7-11(10)16(21)22/h2-5,8-11H,6-7H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyNGFJUFZFLGZIBA-QWRGUYRKSA-N
MW302.33 g/mol
LogP1.65
Rot. Bonds4

About (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 8893563) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID8893563
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCNC(=O)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-17-14(19)12-8-4-5-9-13(12)18-15(20)10-6-2-3-7-11(10)16(21)22/h2-5,8-11H,6-7H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-/m0/s1
InChIKeyNGFJUFZFLGZIBA-QWRGUYRKSA-N
XLogP1.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.65
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-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
2-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103977919
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
N-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]benzamide
CID 110606701
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4592767
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981977

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 8893563) is (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CNC(=O)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NGFJUFZFLGZIBA-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17-14(19)12-8-4-5-9-13(12)18-15(20)10-6-2-3-7-11(10)16(21)22/h2-5,8-11H,6-7H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-/m0/s1.
What are the key properties of (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 8893563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).