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

C11H16BrNO3S — CID 103254802

IUPACethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C11H16BrNO3S/c1-2-16-11(15)4-9(14)5-13-6-10-3-8(12)7-17-10/h3,7,9,13-14H,2,4-6H2,1H3
InChIKeyZPWVUYJKESOBRT-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.91
Rot. Bonds7

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

ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate (PubChem CID 103254802) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
PubChem CID103254802
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Nameethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C11H16BrNO3S/c1-2-16-11(15)4-9(14)5-13-6-10-3-8(12)7-17-10/h3,7,9,13-14H,2,4-6H2,1H3
InChIKeyZPWVUYJKESOBRT-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate (CID 103254802) is ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNCc1cc(Br)cs1.
What is the InChIKey of ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
The InChIKey is ZPWVUYJKESOBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-16-11(15)4-9(14)5-13-6-10-3-8(12)7-17-10/h3,7,9,13-14H,2,4-6H2,1H3.
What are the key properties of ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate?
ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate has a molecular weight of 322.22 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 103254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).