tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate

C9H16BrNO3 — CID 112704269

IUPACtert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C9H16BrNO3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)
InChIKeyKJXIUKCWXXPPLD-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.86
Rot. Bonds3

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

tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate (PubChem CID 112704269) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
PubChem CID112704269
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Nametert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C9H16BrNO3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)
InChIKeyKJXIUKCWXXPPLD-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.86
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

tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
CID 104701941
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate
CID 88696472
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate (CID 112704269) is tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate is CC(NC(=O)OC(C)(C)C)C(=O)CBr.
What is the InChIKey of tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
The InChIKey is KJXIUKCWXXPPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13).
What are the key properties of tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate?
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate has a molecular weight of 266.13 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 112704269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).