benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate

C15H18ClNO3 — CID 172812807

IUPACbenzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CCCl)C1=O
InChIInChI=1S/C15H18ClNO3/c16-9-8-13-7-4-10-17(14(13)18)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeySKIYZPRHSWDXKD-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.19
Rot. Bonds4

About benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate

benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate (PubChem CID 172812807) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
PubChem CID172812807
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namebenzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CCCl)C1=O
InChIInChI=1S/C15H18ClNO3/c16-9-8-13-7-4-10-17(14(13)18)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeySKIYZPRHSWDXKD-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 91438276
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 3-cyclohexyl-2-oxopiperazine-1-carboxylate
CID 91277522
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11808981
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (3aS,6aS)-6,6-dichloro-5-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 11012866

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate (CID 172812807) is benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(CCCl)C1=O.
What is the InChIKey of benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate?
The InChIKey is SKIYZPRHSWDXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-9-8-13-7-4-10-17(14(13)18)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate?
benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 172812807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).