(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate

C12H14BrNO3 — CID 123160195

IUPAC(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
SMILESCC(OC(=O)NCc1ccccc1)C(=O)CBr
InChIInChI=1S/C12H14BrNO3/c1-9(11(15)7-13)17-12(16)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)
InChIKeyXIPICZLPQJZNOG-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.27
Rot. Bonds5

About (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate

(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate (PubChem CID 123160195) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate.

Molecular Properties

Compound Name(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
PubChem CID123160195
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
SMILESCC(OC(=O)NCc1ccccc1)C(=O)CBr
InChIInChI=1S/C12H14BrNO3/c1-9(11(15)7-13)17-12(16)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)
InChIKeyXIPICZLPQJZNOG-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
but-3-en-2-yl N-benzylcarbamate
CID 130012657
[(2S)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl] N-benzylcarbamate
CID 175377376
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
[1-hydroxy-1-(2-methylphenyl)propan-2-yl] N-benzylcarbamate
CID 123699873
benzene;ethyl N-benzylcarbamate
CID 67715166
3-hydroxybutyl N-benzylcarbamate
CID 142744474
[(2R)-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 144705783
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
CID 175581620
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
(4-amino-1-propan-2-yloxybutan-2-yl) N-benzylcarbamate
CID 67070108
N-benzyl-2-methylpropanamide;methane
CID 160760567

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate?
The IUPAC name of (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate (CID 123160195) is (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate.
What is the SMILES notation for (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate?
The canonical SMILES for (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate is CC(OC(=O)NCc1ccccc1)C(=O)CBr.
What is the InChIKey of (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate?
The InChIKey is XIPICZLPQJZNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-9(11(15)7-13)17-12(16)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16).
What are the key properties of (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate?
(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate has a molecular weight of 300.15 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-oxobutan-2-yl) N-benzylcarbamate is sourced from PubChem (CID 123160195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).