benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate

C21H23NO2 — CID 70898573

IUPACbenzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
SMILESCC=C1CCN(C(=O)OCc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-2-17-13-14-22(20(15-17)19-11-7-4-8-12-19)21(23)24-16-18-9-5-3-6-10-18/h2-12,20H,13-16H2,1H3
InChIKeySGVPLTDYLCVOGA-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.11
Rot. Bonds3

About benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate

benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate (PubChem CID 70898573) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
PubChem CID70898573
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namebenzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
SMILESCC=C1CCN(C(=O)OCc2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-2-17-13-14-22(20(15-17)19-11-7-4-8-12-19)21(23)24-16-18-9-5-3-6-10-18/h2-12,20H,13-16H2,1H3
InChIKeySGVPLTDYLCVOGA-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
CID 172515472
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 99906294
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate
CID 102054099
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate (CID 70898573) is benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate is CC=C1CCN(C(=O)OCc2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate?
The InChIKey is SGVPLTDYLCVOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-17-13-14-22(20(15-17)19-11-7-4-8-12-19)21(23)24-16-18-9-5-3-6-10-18/h2-12,20H,13-16H2,1H3.
What are the key properties of benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate?
benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 70898573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).