methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate

C9H16BrNO2 — CID 60873203

IUPACmethyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
SMILESC=C(Br)CNC(C(=O)OC)C(C)C
InChIInChI=1S/C9H16BrNO2/c1-6(2)8(9(12)13-4)11-5-7(3)10/h6,8,11H,3,5H2,1-2,4H3
InChIKeyFFIHWLRTRFNQMX-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate

methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate (PubChem CID 60873203) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
PubChem CID60873203
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Namemethyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
SMILESC=C(Br)CNC(C(=O)OC)C(C)C
InChIInChI=1S/C9H16BrNO2/c1-6(2)8(9(12)13-4)11-5-7(3)10/h6,8,11H,3,5H2,1-2,4H3
InChIKeyFFIHWLRTRFNQMX-UHFFFAOYSA-N
XLogP1.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate
CID 84591628
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 3-methyl-2-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoate
CID 60690899
methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
CID 106451614
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate
CID 114492798
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl 2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 81430677
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate (CID 60873203) is methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate is C=C(Br)CNC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate?
The InChIKey is FFIHWLRTRFNQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-6(2)8(9(12)13-4)11-5-7(3)10/h6,8,11H,3,5H2,1-2,4H3.
What are the key properties of methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate?
methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate has a molecular weight of 250.14 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate is sourced from PubChem (CID 60873203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).