ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate

C12H21NO2S — CID 64529167

IUPACethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate
SMILESCCOC(=O)CC1(N2CCCC2)CCSC1
InChIInChI=1S/C12H21NO2S/c1-2-15-11(14)9-12(5-8-16-10-12)13-6-3-4-7-13/h2-10H2,1H3
InChIKeyBAVFOLMNXOISKJ-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate

ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate (PubChem CID 64529167) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate
PubChem CID64529167
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Nameethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate
SMILESCCOC(=O)CC1(N2CCCC2)CCSC1
InChIInChI=1S/C12H21NO2S/c1-2-15-11(14)9-12(5-8-16-10-12)13-6-3-4-7-13/h2-10H2,1H3
InChIKeyBAVFOLMNXOISKJ-UHFFFAOYSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-piperidin-1-ylthiolan-3-yl)acetic acid
CID 64527014
ethyl 2-(8-pyrrolidin-1-ylspiro[4.5]decan-8-yl)acetate
CID 114820573
ethyl 2-(4-piperidin-1-yloxan-4-yl)acetate
CID 64539283
ethyl 2-(1-propyl-4-pyrrolidin-1-ylpiperidin-4-yl)acetate
CID 64526459
ethyl 2-[3-(azepan-1-yl)oxan-3-yl]acetate
CID 64528384
ethyl 2-(1-piperidin-1-yl-3-propan-2-ylcyclobutyl)acetate
CID 103565026
[3-(azepan-1-yl)thiolan-3-yl]methanamine
CID 24710395
ethyl 2-(4-morpholin-4-yloxan-4-yl)acetate
CID 64528602
ethyl 2-(1,5-dimethyl-3-piperidin-1-ylpyrrolidin-3-yl)acetate
CID 81468053
ethyl 2-[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]acetate
CID 79862178
ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 65421003
ethyl 2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolidin-3-yl]acetate
CID 65422517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate?
The IUPAC name of ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate (CID 64529167) is ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate is CCOC(=O)CC1(N2CCCC2)CCSC1.
What is the InChIKey of ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate?
The InChIKey is BAVFOLMNXOISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-15-11(14)9-12(5-8-16-10-12)13-6-3-4-7-13/h2-10H2,1H3.
What are the key properties of ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate?
ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate has a molecular weight of 243.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-pyrrolidin-1-ylthiolan-3-yl)acetate is sourced from PubChem (CID 64529167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).