methyl 3-amino-2-bromo-2-methylpropanoate

C5H10BrNO2 — CID 175431488

IUPACmethyl 3-amino-2-bromo-2-methylpropanoate
SMILESCOC(=O)C(C)(Br)CN
InChIInChI=1S/C5H10BrNO2/c1-5(6,3-7)4(8)9-2/h3,7H2,1-2H3
InChIKeyVRWXMZIYCREQOC-UHFFFAOYSA-N
MW196.04 g/mol
LogP0.27
Rot. Bonds2

About methyl 3-amino-2-bromo-2-methylpropanoate

methyl 3-amino-2-bromo-2-methylpropanoate (PubChem CID 175431488) has the molecular formula C5H10BrNO2 and a molecular weight of 196.04 g/mol. Its IUPAC name is methyl 3-amino-2-bromo-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-bromo-2-methylpropanoate
PubChem CID175431488
Molecular FormulaC5H10BrNO2
Molecular Weight196.04 g/mol
Exact Mass194.99
IUPAC Namemethyl 3-amino-2-bromo-2-methylpropanoate
SMILESCOC(=O)C(C)(Br)CN
InChIInChI=1S/C5H10BrNO2/c1-5(6,3-7)4(8)9-2/h3,7H2,1-2H3
InChIKeyVRWXMZIYCREQOC-UHFFFAOYSA-N
XLogP0.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.04
LogP ≤ 50.27
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

dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
CID 155658087
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487899
methyl 2-bromo-2-chloropropanoate
CID 11052670
methyl 3-amino-2-(chloroamino)-2-methylpropanoate;hydrochloride
CID 86659087
methyl 2-(aminomethyl)-3-fluoro-2-methylbutanoate
CID 105432092
methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
CID 15939140
methyl 3-amino-2-(4-fluorophenyl)-2-methylpropanoate
CID 86811738
methyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487865

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-bromo-2-methylpropanoate?
The IUPAC name of methyl 3-amino-2-bromo-2-methylpropanoate (CID 175431488) is methyl 3-amino-2-bromo-2-methylpropanoate.
What is the SMILES notation for methyl 3-amino-2-bromo-2-methylpropanoate?
The canonical SMILES for methyl 3-amino-2-bromo-2-methylpropanoate is COC(=O)C(C)(Br)CN.
What is the InChIKey of methyl 3-amino-2-bromo-2-methylpropanoate?
The InChIKey is VRWXMZIYCREQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO2/c1-5(6,3-7)4(8)9-2/h3,7H2,1-2H3.
What are the key properties of methyl 3-amino-2-bromo-2-methylpropanoate?
methyl 3-amino-2-bromo-2-methylpropanoate has a molecular weight of 196.04 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-bromo-2-methylpropanoate is sourced from PubChem (CID 175431488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).