benzyl 2-(chloromethyl)piperidine-1-carboxylate

C14H18ClNO2 — CID 54595440

IUPACbenzyl 2-(chloromethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1CCl
InChIInChI=1S/C14H18ClNO2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyHQOATBDYNXZHJN-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.42
Rot. Bonds3

About benzyl 2-(chloromethyl)piperidine-1-carboxylate

benzyl 2-(chloromethyl)piperidine-1-carboxylate (PubChem CID 54595440) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is benzyl 2-(chloromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(chloromethyl)piperidine-1-carboxylate
PubChem CID54595440
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namebenzyl 2-(chloromethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1CCl
InChIInChI=1S/C14H18ClNO2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyHQOATBDYNXZHJN-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(chloromethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(chloromethyl)piperidine-1-carboxylate (CID 54595440) is benzyl 2-(chloromethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(chloromethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(chloromethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1CCl.
What is the InChIKey of benzyl 2-(chloromethyl)piperidine-1-carboxylate?
The InChIKey is HQOATBDYNXZHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of benzyl 2-(chloromethyl)piperidine-1-carboxylate?
benzyl 2-(chloromethyl)piperidine-1-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(chloromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 54595440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).