methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate

C10H18BrNO2 — CID 84591628

IUPACmethyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate
SMILESC=C(Br)CN[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H18BrNO2/c1-7(11)6-12-8(9(13)14-5)10(2,3)4/h8,12H,1,6H2,2-5H3/t8-/m1/s1
InChIKeyHVGARPPNFFQPKE-MRVPVSSYSA-N
MW264.16 g/mol
LogP2.07
Rot. Bonds4

About methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate

methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate (PubChem CID 84591628) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate
PubChem CID84591628
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Namemethyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate
SMILESC=C(Br)CN[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C10H18BrNO2/c1-7(11)6-12-8(9(13)14-5)10(2,3)4/h8,12H,1,6H2,2-5H3/t8-/m1/s1
InChIKeyHVGARPPNFFQPKE-MRVPVSSYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
CID 60873203
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl (2S)-2-[(2-anilino-2-oxoethyl)amino]-3,3-dimethylbutanoate
CID 71850682
ethane;methyl 3,3-dimethyl-2-(methylamino)butanoate
CID 144704332
methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938
methyl (2R)-3,3-dimethyl-2-[[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]butanoate
CID 97238732
ethoxy-[[(2R)-1-methoxy-3,3-dimethyl-1-oxobutan-2-yl]amino]-oxophosphanium
CID 138482171
3,3-dimethyl-2-(prop-1-en-2-yloxymethylamino)butanoic acid
CID 89054484
methyl 3,3-dimethyl-2-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethylamino]butanoate
CID 71972995
ethyl 2-(2-methoxyethylamino)-3,3-dimethylbutanoate
CID 62540120
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl (2R)-3,3-dimethyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]butanoate
CID 97069579

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate (CID 84591628) is methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate is C=C(Br)CN[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate?
The InChIKey is HVGARPPNFFQPKE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-7(11)6-12-8(9(13)14-5)10(2,3)4/h8,12H,1,6H2,2-5H3/t8-/m1/s1.
What are the key properties of methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate?
methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate has a molecular weight of 264.16 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 84591628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).