benzyl 4-bromo-2-methylpiperidine-1-carboxylate

C14H18BrNO2 — CID 119029057

IUPACbenzyl 4-bromo-2-methylpiperidine-1-carboxylate
SMILESCC1CC(Br)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H18BrNO2/c1-11-9-13(15)7-8-16(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyFTDOEUNSZKJGGV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.57
Rot. Bonds2

About benzyl 4-bromo-2-methylpiperidine-1-carboxylate

benzyl 4-bromo-2-methylpiperidine-1-carboxylate (PubChem CID 119029057) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is benzyl 4-bromo-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-bromo-2-methylpiperidine-1-carboxylate
PubChem CID119029057
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namebenzyl 4-bromo-2-methylpiperidine-1-carboxylate
SMILESCC1CC(Br)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H18BrNO2/c1-11-9-13(15)7-8-16(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyFTDOEUNSZKJGGV-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.57
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 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-bromo-2-methylpiperidine-1-carboxylate (CID 119029057) is benzyl 4-bromo-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-bromo-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-bromo-2-methylpiperidine-1-carboxylate is CC1CC(Br)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-bromo-2-methylpiperidine-1-carboxylate?
The InChIKey is FTDOEUNSZKJGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-11-9-13(15)7-8-16(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of benzyl 4-bromo-2-methylpiperidine-1-carboxylate?
benzyl 4-bromo-2-methylpiperidine-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 119029057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).