methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate

C12H18BrNO2S — CID 43689088

IUPACmethyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1csc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-8(2)4-10(12(15)16-3)14-6-9-5-11(13)17-7-9/h5,7-8,10,14H,4,6H2,1-3H3
InChIKeyUDBAFMHLDSKUIW-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate

methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate (PubChem CID 43689088) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
PubChem CID43689088
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1csc(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-8(2)4-10(12(15)16-3)14-6-9-5-11(13)17-7-9/h5,7-8,10,14H,4,6H2,1-3H3
InChIKeyUDBAFMHLDSKUIW-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromothiophen-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 43675102
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
(2R)-2-[(5-bromothiophen-3-yl)methylamino]-N-methylpropanamide
CID 103735729
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
3-[(5-bromothiophen-3-yl)methylamino]-N,N-dimethylbutanamide
CID 115709425
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
CID 131134392

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate (CID 43689088) is methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1csc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate?
The InChIKey is UDBAFMHLDSKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-8(2)4-10(12(15)16-3)14-6-9-5-11(13)17-7-9/h5,7-8,10,14H,4,6H2,1-3H3.
What are the key properties of methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate?
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate has a molecular weight of 320.25 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43689088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).