S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C15H26N2O2S — CID 168704276

IUPACS-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC2CCN(CC(C)C)C2)C1
InChIInChI=1S/C15H26N2O2S/c1-11(2)7-16-5-4-13(8-16)9-17-10-14(6-15(17)19)20-12(3)18/h11,13-14H,4-10H2,1-3H3
InChIKeyBBZARENJRMWGJL-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.84
Rot. Bonds5

About S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704276) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704276
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameS-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC2CCN(CC(C)C)C2)C1
InChIInChI=1S/C15H26N2O2S/c1-11(2)7-16-5-4-13(8-16)9-17-10-14(6-15(17)19)20-12(3)18/h11,13-14H,4-10H2,1-3H3
InChIKeyBBZARENJRMWGJL-UHFFFAOYSA-N
XLogP1.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665869
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704528
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
1-cyclopropyl-2-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
CID 165387278
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
S-[1-(2-aminocyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704218
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432

Frequently Asked Questions

What is the IUPAC name of S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704276) is S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CC2CCN(CC(C)C)C2)C1.
What is the InChIKey of S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is BBZARENJRMWGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)7-16-5-4-13(8-16)9-17-10-14(6-15(17)19)20-12(3)18/h11,13-14H,4-10H2,1-3H3.
What are the key properties of S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 298.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).