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

C10H14BrNO3S — CID 115123338

IUPACmethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C10H14BrNO3S/c1-15-10(14)4-7(13)5-12-6-8-2-3-9(11)16-8/h2-3,7,12-13H,4-6H2,1H3
InChIKeyOYAWLVHQFVDOAT-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.52
Rot. Bonds6

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

methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate (PubChem CID 115123338) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
PubChem CID115123338
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Namemethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C10H14BrNO3S/c1-15-10(14)4-7(13)5-12-6-8-2-3-9(11)16-8/h2-3,7,12-13H,4-6H2,1H3
InChIKeyOYAWLVHQFVDOAT-UHFFFAOYSA-N
XLogP1.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60744071
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 60744441
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
CID 60743700
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate (CID 115123338) is methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate is COC(=O)CC(O)CNCc1ccc(Br)s1.
What is the InChIKey of methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The InChIKey is OYAWLVHQFVDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-15-10(14)4-7(13)5-12-6-8-2-3-9(11)16-8/h2-3,7,12-13H,4-6H2,1H3.
What are the key properties of methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate has a molecular weight of 308.20 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 115123338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).