3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one

C16H30N2O2S — CID 171800373

IUPAC3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(OC2CCN(C(C)S)C2)CC1
InChIInChI=1S/C16H30N2O2S/c1-12(2)16(19)11-17-7-4-14(5-8-17)20-15-6-9-18(10-15)13(3)21/h12-15,21H,4-11H2,1-3H3
InChIKeyGPJMGZUPCVKIGS-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.04
Rot. Bonds6

About 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one

3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one (PubChem CID 171800373) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
PubChem CID171800373
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(OC2CCN(C(C)S)C2)CC1
InChIInChI=1S/C16H30N2O2S/c1-12(2)16(19)11-17-7-4-14(5-8-17)20-15-6-9-18(10-15)13(3)21/h12-15,21H,4-11H2,1-3H3
InChIKeyGPJMGZUPCVKIGS-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-[4-[[1-(sulfanylmethyl)pyrrolidin-3-yl]methoxy]piperidin-1-yl]butan-2-one
CID 171799925
1-[3-[[1-(1-Sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one
CID 171799980
3-Methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
CID 171800169
3-Methyl-1-[4-(1-methylpyrrolidin-3-yl)oxypiperidin-1-yl]butan-2-one
CID 171800323
3-methyl-1-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
CID 176580749

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one (CID 171800373) is 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one is CC(C)C(=O)CN1CCC(OC2CCN(C(C)S)C2)CC1.
What is the InChIKey of 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
The InChIKey is GPJMGZUPCVKIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-12(2)16(19)11-17-7-4-14(5-8-17)20-15-6-9-18(10-15)13(3)21/h12-15,21H,4-11H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one?
3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one has a molecular weight of 314.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one is sourced from PubChem (CID 171800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).