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

C11H16BrNO2S — CID 55028537

IUPACmethyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-8(11(14)15-3)6-13(2)7-9-4-5-10(12)16-9/h4-5,8H,6-7H2,1-3H3
InChIKeyQPLWBCUJKZCLEK-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.75
Rot. Bonds5

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

methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate (PubChem CID 55028537) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
PubChem CID55028537
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Namemethyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1ccc(Br)s1
InChIInChI=1S/C11H16BrNO2S/c1-8(11(14)15-3)6-13(2)7-9-4-5-10(12)16-9/h4-5,8H,6-7H2,1-3H3
InChIKeyQPLWBCUJKZCLEK-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 62332796
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 60670568
1-N-[(5-bromothiophen-2-yl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203922
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethylbutanamide
CID 115156082
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-ethylacetamide
CID 60670553
methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 47143664
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide;hydrochloride
CID 119270973

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate (CID 55028537) is methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)Cc1ccc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is QPLWBCUJKZCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-8(11(14)15-3)6-13(2)7-9-4-5-10(12)16-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate?
methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 306.23 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 55028537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).