1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one

C11H18N2O2S — CID 168708103

IUPAC1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
SMILESCC(=O)N1CCC(N2CC(S)CC2=O)CC1
InChIInChI=1S/C11H18N2O2S/c1-8(14)12-4-2-9(3-5-12)13-7-10(16)6-11(13)15/h9-10,16H,2-7H2,1H3
InChIKeyPFUYEVUCZDXWBC-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.53
Rot. Bonds1

About 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one

1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708103) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708103
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
SMILESCC(=O)N1CCC(N2CC(S)CC2=O)CC1
InChIInChI=1S/C11H18N2O2S/c1-8(14)12-4-2-9(3-5-12)13-7-10(16)6-11(13)15/h9-10,16H,2-7H2,1H3
InChIKeyPFUYEVUCZDXWBC-UHFFFAOYSA-N
XLogP0.53
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168708044
2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 74505840
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
1-[(1S,2S)-2-hydroxycyclohexyl]-4-sulfanylpyrrolidin-2-one
CID 168707552
1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
CID 168707846
4-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one
CID 91916943
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
3-[1-(1-acetylpiperidine-3-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134797018
ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168713733

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one (CID 168708103) is 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one is CC(=O)N1CCC(N2CC(S)CC2=O)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is PFUYEVUCZDXWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(14)12-4-2-9(3-5-12)13-7-10(16)6-11(13)15/h9-10,16H,2-7H2,1H3.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one?
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 242.34 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).