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

C17H32N2O2S — CID 171800169

IUPAC3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(COC2CCN(C(C)S)C2)CC1
InChIInChI=1S/C17H32N2O2S/c1-13(2)17(20)11-18-7-4-15(5-8-18)12-21-16-6-9-19(10-16)14(3)22/h13-16,22H,4-12H2,1-3H3
InChIKeyMUODLOSWQIGUDA-UHFFFAOYSA-N
MW328.52 g/mol
LogP2.29
Rot. Bonds7

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

3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one (PubChem CID 171800169) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
PubChem CID171800169
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(COC2CCN(C(C)S)C2)CC1
InChIInChI=1S/C17H32N2O2S/c1-13(2)17(20)11-18-7-4-15(5-8-18)12-21-16-6-9-19(10-16)14(3)22/h13-16,22H,4-12H2,1-3H3
InChIKeyMUODLOSWQIGUDA-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.29
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
1-[4-[4-(Dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol
CID 171800011
1-[4-[2-Methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one
CID 171800200
3-Methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
CID 171800373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one (CID 171800169) is 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one is CC(C)C(=O)CN1CCC(COC2CCN(C(C)S)C2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one?
The InChIKey is MUODLOSWQIGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-13(2)17(20)11-18-7-4-15(5-8-18)12-21-16-6-9-19(10-16)14(3)22/h13-16,22H,4-12H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one?
3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one has a molecular weight of 328.52 g/mol, XLogP of 2.29, 7 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]oxymethyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 171800169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).