[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid

C6H10BrNO4 — CID 87565954

IUPAC[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)[C@H](CCBr)NC(=O)O
InChIInChI=1S/C6H10BrNO4/c1-12-5(9)4(2-3-7)8-6(10)11/h4,8H,2-3H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyIYDFDKHTARWRQN-BYPYZUCNSA-N
MW240.05 g/mol
LogP0.58
Rot. Bonds4

About [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid

[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid (PubChem CID 87565954) has the molecular formula C6H10BrNO4 and a molecular weight of 240.05 g/mol. Its IUPAC name is [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
PubChem CID87565954
Molecular FormulaC6H10BrNO4
Molecular Weight240.05 g/mol
Exact Mass238.98
IUPAC Name[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)[C@H](CCBr)NC(=O)O
InChIInChI=1S/C6H10BrNO4/c1-12-5(9)4(2-3-7)8-6(10)11/h4,8H,2-3H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyIYDFDKHTARWRQN-BYPYZUCNSA-N
XLogP0.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.05
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
methyl 4-bromo-2-hydroxybutanoate
CID 19019154
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
[(2S)-1-methoxy-1-oxo-4-(phenylsulfamoyl)butan-2-yl]carbamic acid
CID 68792270
methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
CID 144871728
(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid
CID 91193744
4-bromo-2-methylbutanamide
CID 57350656
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
methyl 4-chloro-2-(methoxycarbonylamino)butanoate
CID 175350926
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid (CID 87565954) is [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid is COC(=O)[C@H](CCBr)NC(=O)O.
What is the InChIKey of [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid?
The InChIKey is IYDFDKHTARWRQN-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10BrNO4/c1-12-5(9)4(2-3-7)8-6(10)11/h4,8H,2-3H2,1H3,(H,10,11)/t4-/m0/s1.
What are the key properties of [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid?
[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid has a molecular weight of 240.05 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87565954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).