methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate

C7H12BrNO4 — CID 104701695

IUPACmethyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate
SMILESCOCC(NC(=O)OC)C(=O)CBr
InChIInChI=1S/C7H12BrNO4/c1-12-4-5(6(10)3-8)9-7(11)13-2/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyHQTYEHLVBJOLDG-UHFFFAOYSA-N
MW254.08 g/mol
LogP0.32
Rot. Bonds5

About methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate

methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate (PubChem CID 104701695) has the molecular formula C7H12BrNO4 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate
PubChem CID104701695
Molecular FormulaC7H12BrNO4
Molecular Weight254.08 g/mol
Exact Mass252.99
IUPAC Namemethyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate
SMILESCOCC(NC(=O)OC)C(=O)CBr
InChIInChI=1S/C7H12BrNO4/c1-12-4-5(6(10)3-8)9-7(11)13-2/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyHQTYEHLVBJOLDG-UHFFFAOYSA-N
XLogP0.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700674
ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 85248612
tert-butyl N-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 87494634
3-methoxy-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 81076672
methyl N-(1-methoxypentan-2-yl)carbamate
CID 116656283
methyl N-[1,3-bis(methylamino)-1-oxopropan-2-yl]carbamate
CID 59975039
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide
CID 104701689
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
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate?
The IUPAC name of methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate (CID 104701695) is methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate.
What is the SMILES notation for methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate?
The canonical SMILES for methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate is COCC(NC(=O)OC)C(=O)CBr.
What is the InChIKey of methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate?
The InChIKey is HQTYEHLVBJOLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO4/c1-12-4-5(6(10)3-8)9-7(11)13-2/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate?
methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate has a molecular weight of 254.08 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate is sourced from PubChem (CID 104701695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).