methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate

C9H12BrNO3S — CID 115123221

IUPACmethyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CNc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO3S/c1-14-9(13)3-7(12)4-11-8-2-6(10)5-15-8/h2,5,7,11-12H,3-4H2,1H3
InChIKeyJXXFMUZKEMWQOR-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.85
Rot. Bonds5

About methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate

methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate (PubChem CID 115123221) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate
PubChem CID115123221
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Namemethyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CNc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO3S/c1-14-9(13)3-7(12)4-11-8-2-6(10)5-15-8/h2,5,7,11-12H,3-4H2,1H3
InChIKeyJXXFMUZKEMWQOR-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
4-[(4-bromothiophen-2-yl)amino]butan-2-one
CID 115235409
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
CID 115123341
4-bromo-N-(bromomethyl)thiophen-2-amine
CID 115261580
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
CID 115123172
ethyl 3-hydroxy-4-(thiophen-3-ylamino)butanoate
CID 103255776
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
3-amino-N-(4-bromothiophen-2-yl)-2-hydroxypropanamide
CID 115180285
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate (CID 115123221) is methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate is COC(=O)CC(O)CNc1cc(Br)cs1.
What is the InChIKey of methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate?
The InChIKey is JXXFMUZKEMWQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-14-9(13)3-7(12)4-11-8-2-6(10)5-15-8/h2,5,7,11-12H,3-4H2,1H3.
What are the key properties of methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate?
methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate has a molecular weight of 294.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 115123221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).