[(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate

C16H20N2O3 — CID 126515191

IUPAC[(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC=CC[C@@H]1C(=O)NCCc1ccncc1
InChIInChI=1S/C16H20N2O3/c1-12(19)21-15-5-3-2-4-14(15)16(20)18-11-8-13-6-9-17-10-7-13/h2-3,6-7,9-10,14-15H,4-5,8,11H2,1H3,(H,18,20)/t14-,15+/m0/s1
InChIKeyXIXNEROQBRIDRL-LSDHHAIUSA-N
MW288.35 g/mol
LogP1.64
Rot. Bonds5

About [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate

[(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate (PubChem CID 126515191) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate
PubChem CID126515191
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC=CC[C@@H]1C(=O)NCCc1ccncc1
InChIInChI=1S/C16H20N2O3/c1-12(19)21-15-5-3-2-4-14(15)16(20)18-11-8-13-6-9-17-10-7-13/h2-3,6-7,9-10,14-15H,4-5,8,11H2,1H3,(H,18,20)/t14-,15+/m0/s1
InChIKeyXIXNEROQBRIDRL-LSDHHAIUSA-N
XLogP1.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate 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

cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
(5S)-3-propan-2-yl-N-(2-pyridin-4-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 164641091
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
4-tert-butyl-4-methyl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 130233505
(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936509
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
4-(2-pyridin-4-ylethylamino)butan-2-one
CID 115235981
2-N-[2-(3-methoxyphenyl)ethyl]-1-N-methyl-1-N-(2-pyridin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109137890
2-hydroxy-N-(2-pyridin-4-ylethyl)acetamide
CID 83816903

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate (CID 126515191) is [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC=CC[C@@H]1C(=O)NCCc1ccncc1.
What is the InChIKey of [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The InChIKey is XIXNEROQBRIDRL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(19)21-15-5-3-2-4-14(15)16(20)18-11-8-13-6-9-17-10-7-13/h2-3,6-7,9-10,14-15H,4-5,8,11H2,1H3,(H,18,20)/t14-,15+/m0/s1.
What are the key properties of [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate?
[(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate has a molecular weight of 288.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-(2-pyridin-4-ylethylcarbamoyl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 126515191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).