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

C20H25NO4 — CID 6919534

IUPAC[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H25NO4/c1-14-8-10-15(11-9-14)21-19(22)17-6-2-3-7-18(17)20(23)25-13-16-5-4-12-24-16/h2-3,8-11,16-18H,4-7,12-13H2,1H3,(H,21,22)/t16-,17+,18-/m0/s1
InChIKeyZYAUEGBUOVBDRH-KSZLIROESA-N
MW343.42 g/mol
LogP3.24
Rot. Bonds5

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

[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6919534) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6919534
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C20H25NO4/c1-14-8-10-15(11-9-14)21-19(22)17-6-2-3-7-18(17)20(23)25-13-16-5-4-12-24-16/h2-3,8-11,16-18H,4-7,12-13H2,1H3,(H,21,22)/t16-,17+,18-/m0/s1
InChIKeyZYAUEGBUOVBDRH-KSZLIROESA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)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

[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 42560871
[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 124757179
[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7068788
[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 727111
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152
N-[2-(4-methylanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 112996161

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6919534) is [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OC[C@@H]2CCCO2)cc1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is ZYAUEGBUOVBDRH-KSZLIROESA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-8-10-15(11-9-14)21-19(22)17-6-2-3-7-18(17)20(23)25-13-16-5-4-12-24-16/h2-3,8-11,16-18H,4-7,12-13H2,1H3,(H,21,22)/t16-,17+,18-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6919534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).