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

C9H12BrNO2S — CID 43139705

IUPACmethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-13-9(12)4-5-11-6-7-2-3-8(10)14-7/h2-3,11H,4-6H2,1H3
InChIKeyWYKIENYSRONABW-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.16
Rot. Bonds5

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

methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate (PubChem CID 43139705) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
PubChem CID43139705
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namemethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-13-9(12)4-5-11-6-7-2-3-8(10)14-7/h2-3,11H,4-6H2,1H3
InChIKeyWYKIENYSRONABW-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate (CID 43139705) is methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate is COC(=O)CCNCc1ccc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The InChIKey is WYKIENYSRONABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-13-9(12)4-5-11-6-7-2-3-8(10)14-7/h2-3,11H,4-6H2,1H3.
What are the key properties of methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate has a molecular weight of 278.17 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 43139705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).