ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate

C7H12BrNO3 — CID 104700701

IUPACethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
SMILESCCOC(=O)NC(C)C(=O)CBr
InChIInChI=1S/C7H12BrNO3/c1-3-12-7(11)9-5(2)6(10)4-8/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyZMLJLMDMXJVADH-UHFFFAOYSA-N
MW238.08 g/mol
LogP1.09
Rot. Bonds4

About ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate

ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate (PubChem CID 104700701) has the molecular formula C7H12BrNO3 and a molecular weight of 238.08 g/mol. Its IUPAC name is ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
PubChem CID104700701
Molecular FormulaC7H12BrNO3
Molecular Weight238.08 g/mol
Exact Mass237.00
IUPAC Nameethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
SMILESCCOC(=O)NC(C)C(=O)CBr
InChIInChI=1S/C7H12BrNO3/c1-3-12-7(11)9-5(2)6(10)4-8/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyZMLJLMDMXJVADH-UHFFFAOYSA-N
XLogP1.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 85248612
ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate
CID 104701711
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
ethyl N-[(2S)-1-hydroxybutan-2-yl]carbamate
CID 10866636
ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540
ethyl N-(1-hydroxypropyl)carbamate
CID 87232302

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
The IUPAC name of ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate (CID 104700701) is ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
The canonical SMILES for ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate is CCOC(=O)NC(C)C(=O)CBr.
What is the InChIKey of ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
The InChIKey is ZMLJLMDMXJVADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3/c1-3-12-7(11)9-5(2)6(10)4-8/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate has a molecular weight of 238.08 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 104700701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).