ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate

C12H19NO3S — CID 64580091

IUPACethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate
SMILESCCOC(=O)CCCNCC(O)c1cccs1
InChIInChI=1S/C12H19NO3S/c1-2-16-12(15)6-3-7-13-9-10(14)11-5-4-8-17-11/h4-5,8,10,13-14H,2-3,6-7,9H2,1H3
InChIKeyCVLUONMYKBNOGF-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.71
Rot. Bonds8

About ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate

ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate (PubChem CID 64580091) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate
PubChem CID64580091
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Nameethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate
SMILESCCOC(=O)CCCNCC(O)c1cccs1
InChIInChI=1S/C12H19NO3S/c1-2-16-12(15)6-3-7-13-9-10(14)11-5-4-8-17-11/h4-5,8,10,13-14H,2-3,6-7,9H2,1H3
InChIKeyCVLUONMYKBNOGF-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate (CID 64580091) is ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate is CCOC(=O)CCCNCC(O)c1cccs1.
What is the InChIKey of ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate?
The InChIKey is CVLUONMYKBNOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-16-12(15)6-3-7-13-9-10(14)11-5-4-8-17-11/h4-5,8,10,13-14H,2-3,6-7,9H2,1H3.
What are the key properties of ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate?
ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate has a molecular weight of 257.35 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxy-2-thiophen-2-ylethyl)amino]butanoate is sourced from PubChem (CID 64580091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).