benzyl 3-(bromomethyl)azetidine-1-carboxylate

C12H14BrNO2 — CID 175662964

IUPACbenzyl 3-(bromomethyl)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(CBr)C1
InChIInChI=1S/C12H14BrNO2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyOBFBZJLIOJDFCV-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.65
Rot. Bonds3

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

benzyl 3-(bromomethyl)azetidine-1-carboxylate (PubChem CID 175662964) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is benzyl 3-(bromomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(bromomethyl)azetidine-1-carboxylate
PubChem CID175662964
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namebenzyl 3-(bromomethyl)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(CBr)C1
InChIInChI=1S/C12H14BrNO2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyOBFBZJLIOJDFCV-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.65
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 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 130960902
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(bromomethyl)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(bromomethyl)azetidine-1-carboxylate (CID 175662964) is benzyl 3-(bromomethyl)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(bromomethyl)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(bromomethyl)azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(CBr)C1.
What is the InChIKey of benzyl 3-(bromomethyl)azetidine-1-carboxylate?
The InChIKey is OBFBZJLIOJDFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-6-11-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of benzyl 3-(bromomethyl)azetidine-1-carboxylate?
benzyl 3-(bromomethyl)azetidine-1-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(bromomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 175662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).