tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate

C11H20BrNO3 — CID 104701941

IUPACtert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(C)C(=O)CBr
InChIInChI=1S/C11H20BrNO3/c1-7(9(14)6-12)8(2)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15)
InChIKeyZHHWOXNTRGLNBE-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate

tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate (PubChem CID 104701941) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
PubChem CID104701941
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nametert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(C)C(=O)CBr
InChIInChI=1S/C11H20BrNO3/c1-7(9(14)6-12)8(2)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15)
InChIKeyZHHWOXNTRGLNBE-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.50
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-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71435357
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate
CID 88696472
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-(3,5-difluorohexan-2-yl)carbamate
CID 166971903
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate
CID 175914357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate (CID 104701941) is tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate is CC(NC(=O)OC(C)(C)C)C(C)C(=O)CBr.
What is the InChIKey of tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate?
The InChIKey is ZHHWOXNTRGLNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-7(9(14)6-12)8(2)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15).
What are the key properties of tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate?
tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate has a molecular weight of 294.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate is sourced from PubChem (CID 104701941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).