methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate

C11H16BrNO2S — CID 22966542

IUPACmethyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1ccc(Br)s1)C(C)C
InChIInChI=1S/C11H16BrNO2S/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3
InChIKeyFYIDSWAENIRJDK-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate

methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate (PubChem CID 22966542) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
PubChem CID22966542
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1ccc(Br)s1)C(C)C
InChIInChI=1S/C11H16BrNO2S/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3
InChIKeyFYIDSWAENIRJDK-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
CID 43452285
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
CID 103275052
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 60941784
methyl (2S)-2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
CID 106885193
methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
CID 55028537
(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate (CID 22966542) is methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1ccc(Br)s1)C(C)C.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is FYIDSWAENIRJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate?
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate has a molecular weight of 306.23 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 22966542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).