ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate

C12H21NO3S — CID 151031465

IUPACethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate
SMILESCCOC(=O)C(CSC(C)=O)CC1CCNC1
InChIInChI=1S/C12H21NO3S/c1-3-16-12(15)11(8-17-9(2)14)6-10-4-5-13-7-10/h10-11,13H,3-8H2,1-2H3
InChIKeyMADNMOWYMRQKJX-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.45
Rot. Bonds6

About ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate

ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate (PubChem CID 151031465) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate
PubChem CID151031465
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate
SMILESCCOC(=O)C(CSC(C)=O)CC1CCNC1
InChIInChI=1S/C12H21NO3S/c1-3-16-12(15)11(8-17-9(2)14)6-10-4-5-13-7-10/h10-11,13H,3-8H2,1-2H3
InChIKeyMADNMOWYMRQKJX-UHFFFAOYSA-N
XLogP1.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate?
The IUPAC name of ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate (CID 151031465) is ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate?
The canonical SMILES for ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate is CCOC(=O)C(CSC(C)=O)CC1CCNC1.
What is the InChIKey of ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate?
The InChIKey is MADNMOWYMRQKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-16-12(15)11(8-17-9(2)14)6-10-4-5-13-7-10/h10-11,13H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate?
ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate has a molecular weight of 259.37 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylsulfanylmethyl)-3-pyrrolidin-3-ylpropanoate is sourced from PubChem (CID 151031465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).