methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate

C9H11Br2NO2S — CID 103241115

IUPACmethyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1ccc(Br)s1
InChIInChI=1S/C9H11Br2NO2S/c1-14-9(13)7(10)5-12-4-6-2-3-8(11)15-6/h2-3,7,12H,4-5H2,1H3
InChIKeySQLVITLPBRILKT-UHFFFAOYSA-N
MW357.07 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate

methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate (PubChem CID 103241115) has the molecular formula C9H11Br2NO2S and a molecular weight of 357.07 g/mol. Its IUPAC name is methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
PubChem CID103241115
Molecular FormulaC9H11Br2NO2S
Molecular Weight357.07 g/mol
Exact Mass354.89
IUPAC Namemethyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCc1ccc(Br)s1
InChIInChI=1S/C9H11Br2NO2S/c1-14-9(13)7(10)5-12-4-6-2-3-8(11)15-6/h2-3,7,12H,4-5H2,1H3
InChIKeySQLVITLPBRILKT-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.07
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate
CID 103259745
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
methyl 1-[[(5-bromothiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247559
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60744071

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate (CID 103241115) is methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate is COC(=O)C(Br)CNCc1ccc(Br)s1.
What is the InChIKey of methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The InChIKey is SQLVITLPBRILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO2S/c1-14-9(13)7(10)5-12-4-6-2-3-8(11)15-6/h2-3,7,12H,4-5H2,1H3.
What are the key properties of methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate?
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate has a molecular weight of 357.07 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 103241115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).