benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate

C17H20ClNO3 — CID 134945703

IUPACbenzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)[C@@H](/C=C/CCCl)C1
InChIInChI=1S/C17H20ClNO3/c18-10-5-4-8-15-12-16(20)9-11-19(15)17(21)22-13-14-6-2-1-3-7-14/h1-4,6-8,15H,5,9-13H2/b8-4+/t15-/m0/s1
InChIKeyBEPPDJBVDZNKOL-LWUPOJRFSA-N
MW321.80 g/mol
LogP3.54
Rot. Bonds5

About benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate

benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate (PubChem CID 134945703) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate
PubChem CID134945703
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namebenzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate
SMILESO=C1CCN(C(=O)OCc2ccccc2)[C@@H](/C=C/CCCl)C1
InChIInChI=1S/C17H20ClNO3/c18-10-5-4-8-15-12-16(20)9-11-19(15)17(21)22-13-14-6-2-1-3-7-14/h1-4,6-8,15H,5,9-13H2/b8-4+/t15-/m0/s1
InChIKeyBEPPDJBVDZNKOL-LWUPOJRFSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 12046407
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11808981
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate (CID 134945703) is benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate is O=C1CCN(C(=O)OCc2ccccc2)[C@@H](/C=C/CCCl)C1.
What is the InChIKey of benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is BEPPDJBVDZNKOL-LWUPOJRFSA-N. The full InChI is InChI=1S/C17H20ClNO3/c18-10-5-4-8-15-12-16(20)9-11-19(15)17(21)22-13-14-6-2-1-3-7-14/h1-4,6-8,15H,5,9-13H2/b8-4+/t15-/m0/s1.
What are the key properties of benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate?
benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 321.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(E)-4-chlorobut-1-enyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 134945703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).