ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate

C13H23NO3S — CID 113249263

IUPACethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1CCCC1SCC
InChIInChI=1S/C13H23NO3S/c1-3-17-13(16)9-8-12(15)14-10-6-5-7-11(10)18-4-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyQYIFKKSMOIMFMO-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.12
Rot. Bonds7

About ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate

ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate (PubChem CID 113249263) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate
PubChem CID113249263
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC1CCCC1SCC
InChIInChI=1S/C13H23NO3S/c1-3-17-13(16)9-8-12(15)14-10-6-5-7-11(10)18-4-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyQYIFKKSMOIMFMO-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate (CID 113249263) is ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC1CCCC1SCC.
What is the InChIKey of ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate?
The InChIKey is QYIFKKSMOIMFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-17-13(16)9-8-12(15)14-10-6-5-7-11(10)18-4-2/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate?
ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate has a molecular weight of 273.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate is sourced from PubChem (CID 113249263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).