3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

C15H28N2O — CID 58333440

IUPAC3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C15H28N2O/c1-13(2)10-15(18)17-9-6-14(12-17)11-16-7-4-3-5-8-16/h13-14H,3-12H2,1-2H3
InChIKeyIEOHIBADZCUSIH-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.37
Rot. Bonds4

About 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one

3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 58333440) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID58333440
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C15H28N2O/c1-13(2)10-15(18)17-9-6-14(12-17)11-16-7-4-3-5-8-16/h13-14H,3-12H2,1-2H3
InChIKeyIEOHIBADZCUSIH-UHFFFAOYSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 58333440) is 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(CN2CCCCC2)C1.
What is the InChIKey of 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is IEOHIBADZCUSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-13(2)10-15(18)17-9-6-14(12-17)11-16-7-4-3-5-8-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58333440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).