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

C19H24N2O4 — CID 95044155

IUPAC(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCC(=O)Nc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C
InChIInChI=1S/C19H24N2O4/c1-3-7-17(22)20-15-10-6-11-16(12(15)2)21-18(23)13-8-4-5-9-14(13)19(24)25/h4-6,10-11,13-14H,3,7-9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyXQFGWKKVCJNYIX-UONOGXRCSA-N
MW344.41 g/mol
LogP3.34
Rot. Bonds6

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

(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 95044155) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID95044155
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCC(=O)Nc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C
InChIInChI=1S/C19H24N2O4/c1-3-7-17(22)20-15-10-6-11-16(12(15)2)21-18(23)13-8-4-5-9-14(13)19(24)25/h4-6,10-11,13-14H,3,7-9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14+/m0/s1
InChIKeyXQFGWKKVCJNYIX-UONOGXRCSA-N
XLogP3.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.34
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-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232
(1R,2R,3S,4R)-3-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805809
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
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
N-[3-(butanoylamino)-2-methylphenyl]piperidine-3-carboxamide
CID 119302550
4-[3-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutanoic acid
CID 46761186
N-[3-(butanoylamino)-2-methylphenyl]-4-(methylamino)butanamide
CID 119747442
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 95044155) is (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCC(=O)Nc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C.
What is the InChIKey of (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XQFGWKKVCJNYIX-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-7-17(22)20-15-10-6-11-16(12(15)2)21-18(23)13-8-4-5-9-14(13)19(24)25/h4-6,10-11,13-14H,3,7-9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-(butanoylamino)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 95044155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).