methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate

C12H18BrNO2S — CID 79620739

IUPACmethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,11(15)16-4)8-14(3)6-10-5-9(13)7-17-10/h5,7H,6,8H2,1-4H3
InChIKeyJKERCRWDZJJWSN-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate

methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate (PubChem CID 79620739) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
PubChem CID79620739
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,11(15)16-4)8-14(3)6-10-5-9(13)7-17-10/h5,7H,6,8H2,1-4H3
InChIKeyJKERCRWDZJJWSN-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783
5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
CID 65255143
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
methyl 1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247618
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate
CID 115233714
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
N'-[(4-bromothiophen-2-yl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62259572
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
4-[1-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropan-2-yl]aniline
CID 80556115
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63566486

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate (CID 79620739) is methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate?
The InChIKey is JKERCRWDZJJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-12(2,11(15)16-4)8-14(3)6-10-5-9(13)7-17-10/h5,7H,6,8H2,1-4H3.
What are the key properties of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate?
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate has a molecular weight of 320.25 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79620739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).