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

C10H14BrNO2S — CID 78952228

IUPACmethyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1sccc1Br
InChIInChI=1S/C10H14BrNO2S/c1-10(2,9(13)14-3)12-6-8-7(11)4-5-15-8/h4-5,12H,6H2,1-3H3
InChIKeyPBFDYHBLNWVFDT-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.55
Rot. Bonds4

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

methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate (PubChem CID 78952228) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
PubChem CID78952228
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Namemethyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1sccc1Br
InChIInChI=1S/C10H14BrNO2S/c1-10(2,9(13)14-3)12-6-8-7(11)4-5-15-8/h4-5,12H,6H2,1-3H3
InChIKeyPBFDYHBLNWVFDT-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2-[(3-methylthiophen-2-yl)methylamino]propanoate
CID 43725939
methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate
CID 66387556
2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropane-1,3-diol
CID 75525074
methyl 2-[(3-bromothiophen-2-yl)methylsulfamoyl]acetate
CID 78996186
N-[(3-bromothiophen-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104756410
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
methyl 2-[(2-bromo-5-chlorophenyl)methylamino]-2-methylpropanoate
CID 66159734
1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
CID 62620042
tert-butyl N-[2-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 107240265
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120987993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate (CID 78952228) is methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1sccc1Br.
What is the InChIKey of methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate?
The InChIKey is PBFDYHBLNWVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-10(2,9(13)14-3)12-6-8-7(11)4-5-15-8/h4-5,12H,6H2,1-3H3.
What are the key properties of methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate?
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate has a molecular weight of 292.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 78952228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).