[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C21H25NO5 — CID 42560871

IUPAC[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC[C@H]2CCCO2)cc1
InChIInChI=1S/C21H25NO5/c1-14(23)15-8-10-16(11-9-15)22-20(24)18-6-2-3-7-19(18)21(25)27-13-17-5-4-12-26-17/h2-3,8-11,17-19H,4-7,12-13H2,1H3,(H,22,24)/t17-,18-,19+/m1/s1
InChIKeyNOCTYDBFKZROLD-QRVBRYPASA-N
MW371.43 g/mol
LogP3.13
Rot. Bonds6

About [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 42560871) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID42560871
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC[C@H]2CCCO2)cc1
InChIInChI=1S/C21H25NO5/c1-14(23)15-8-10-16(11-9-15)22-20(24)18-6-2-3-7-19(18)21(25)27-13-17-5-4-12-26-17/h2-3,8-11,17-19H,4-7,12-13H2,1H3,(H,22,24)/t17-,18-,19+/m1/s1
InChIKeyNOCTYDBFKZROLD-QRVBRYPASA-N
XLogP3.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate 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

[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6919534
[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7068788
[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 124757179
[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 727111
1-N-(4-acetylphenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133579
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
N-(4-acetylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48845435
N-(4-acetylphenyl)-6-(morpholine-4-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133552
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152
1-[4-(oxan-2-ylmethylamino)phenyl]ethanone
CID 115574155

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 42560871) is [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC[C@H]2CCCO2)cc1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is NOCTYDBFKZROLD-QRVBRYPASA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(23)15-8-10-16(11-9-15)22-20(24)18-6-2-3-7-19(18)21(25)27-13-17-5-4-12-26-17/h2-3,8-11,17-19H,4-7,12-13H2,1H3,(H,22,24)/t17-,18-,19+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42560871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).