ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate

C13H21NO2S — CID 78964629

IUPACethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate
SMILESCCOC(=O)C(C)NCC(C)(C)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-5-16-12(15)10(2)14-9-13(3,4)11-7-6-8-17-11/h6-8,10,14H,5,9H2,1-4H3
InChIKeyFDIYCDIEXKYOMP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.57
Rot. Bonds6

About ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate

ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate (PubChem CID 78964629) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate
PubChem CID78964629
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate
SMILESCCOC(=O)C(C)NCC(C)(C)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-5-16-12(15)10(2)14-9-13(3,4)11-7-6-8-17-11/h6-8,10,14H,5,9H2,1-4H3
InChIKeyFDIYCDIEXKYOMP-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate (CID 78964629) is ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate is CCOC(=O)C(C)NCC(C)(C)c1cccs1.
What is the InChIKey of ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate?
The InChIKey is FDIYCDIEXKYOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-16-12(15)10(2)14-9-13(3,4)11-7-6-8-17-11/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate?
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate has a molecular weight of 255.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoate is sourced from PubChem (CID 78964629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).