3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

C14H26N2O — CID 806927

IUPAC3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C14H26N2O/c1-12(2)11-14(17)16-9-5-13(6-10-16)15-7-3-4-8-15/h12-13H,3-11H2,1-2H3
InChIKeyOCKYDJQNGKEIPH-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.12
Rot. Bonds3

About 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (PubChem CID 806927) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
PubChem CID806927
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C14H26N2O/c1-12(2)11-14(17)16-9-5-13(6-10-16)15-7-3-4-8-15/h12-13H,3-11H2,1-2H3
InChIKeyOCKYDJQNGKEIPH-UHFFFAOYSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (CID 806927) is 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is CC(C)CC(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The InChIKey is OCKYDJQNGKEIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-12(2)11-14(17)16-9-5-13(6-10-16)15-7-3-4-8-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one has a molecular weight of 238.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 806927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).