benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate

C12H14BrNO3 — CID 118257542

IUPACbenzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate
SMILESO=C(NC1(CBr)COC1)OCc1ccccc1
InChIInChI=1S/C12H14BrNO3/c13-7-12(8-16-9-12)14-11(15)17-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)
InChIKeyJXUXCCPRCVCYNF-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.08
Rot. Bonds4

About benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate

benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate (PubChem CID 118257542) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate
PubChem CID118257542
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namebenzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate
SMILESO=C(NC1(CBr)COC1)OCc1ccccc1
InChIInChI=1S/C12H14BrNO3/c13-7-12(8-16-9-12)14-11(15)17-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)
InChIKeyJXUXCCPRCVCYNF-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(bromomethyl)oxetan-3-yl]carbamate?
The IUPAC name of benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate (CID 118257542) is benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate is O=C(NC1(CBr)COC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate?
The InChIKey is JXUXCCPRCVCYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-7-12(8-16-9-12)14-11(15)17-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15).
What are the key properties of benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate?
benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate has a molecular weight of 300.15 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate is sourced from PubChem (CID 118257542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).