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

C16H17NO4 — CID 7028285

IUPAC(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyVLXCELORZFJXKB-KGLIPLIRSA-N
MW287.32 g/mol
LogP2.49
Rot. Bonds4

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

(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7028285) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7028285
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyVLXCELORZFJXKB-KGLIPLIRSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 99122256
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
6-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950216
6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2970022
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645
(1S,6S)-6-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 52506416

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7028285) is (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VLXCELORZFJXKB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7028285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).