benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate

C24H27NO2 — CID 172515472

IUPACbenzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2CC(=C3CCC3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H27NO2/c1-18-10-12-21(13-11-18)23-16-22(20-8-5-9-20)14-15-25(23)24(26)27-17-19-6-3-2-4-7-19/h2-4,6-7,10-13,23H,5,8-9,14-17H2,1H3/t23-/m0/s1
InChIKeyISSZLVVKFCPOML-QHCPKHFHSA-N
MW361.49 g/mol
LogP5.95
Rot. Bonds3

About benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate

benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate (PubChem CID 172515472) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
PubChem CID172515472
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namebenzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
SMILESCc1ccc([C@@H]2CC(=C3CCC3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H27NO2/c1-18-10-12-21(13-11-18)23-16-22(20-8-5-9-20)14-15-25(23)24(26)27-17-19-6-3-2-4-7-19/h2-4,6-7,10-13,23H,5,8-9,14-17H2,1H3/t23-/m0/s1
InChIKeyISSZLVVKFCPOML-QHCPKHFHSA-N
XLogP5.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-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

benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
CID 70898573
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241
benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
CID 59222264

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate (CID 172515472) is benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate is Cc1ccc([C@@H]2CC(=C3CCC3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate?
The InChIKey is ISSZLVVKFCPOML-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27NO2/c1-18-10-12-21(13-11-18)23-16-22(20-8-5-9-20)14-15-25(23)24(26)27-17-19-6-3-2-4-7-19/h2-4,6-7,10-13,23H,5,8-9,14-17H2,1H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate?
benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 172515472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).