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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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).