benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate

C15H18ClNO3 — CID 88542626

IUPACbenzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate
SMILESO=CC(Cl)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18ClNO3/c16-14(10-18)13-7-4-8-17(9-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2
InChIKeyRCCDIOOXMVBNHQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.84
Rot. Bonds4

About benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate

benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 88542626) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate
PubChem CID88542626
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namebenzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate
SMILESO=CC(Cl)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18ClNO3/c16-14(10-18)13-7-4-8-17(9-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2
InChIKeyRCCDIOOXMVBNHQ-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(1-amino-3-hydroxypropyl)piperidine-1-carboxylate
CID 71649005
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
(1-phenylmethoxycarbonylpiperidin-3-yl)-piperidin-1-ylmethanesulfinate
CID 174571620
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate (CID 88542626) is benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate is O=CC(Cl)C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is RCCDIOOXMVBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-14(10-18)13-7-4-8-17(9-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2.
What are the key properties of benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate?
benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-chloro-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 88542626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).