benzyl 3-(bromomethyl)piperidine-1-carboxylate

C14H18BrNO2 — CID 23000675

IUPACbenzyl 3-(bromomethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyYXSCVZBVAAVNKV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.43
Rot. Bonds3

About benzyl 3-(bromomethyl)piperidine-1-carboxylate

benzyl 3-(bromomethyl)piperidine-1-carboxylate (PubChem CID 23000675) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is benzyl 3-(bromomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(bromomethyl)piperidine-1-carboxylate
PubChem CID23000675
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namebenzyl 3-(bromomethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyYXSCVZBVAAVNKV-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 130960902

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(bromomethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(bromomethyl)piperidine-1-carboxylate (CID 23000675) is benzyl 3-(bromomethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(bromomethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(bromomethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(CBr)C1.
What is the InChIKey of benzyl 3-(bromomethyl)piperidine-1-carboxylate?
The InChIKey is YXSCVZBVAAVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of benzyl 3-(bromomethyl)piperidine-1-carboxylate?
benzyl 3-(bromomethyl)piperidine-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(bromomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 23000675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).