1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

C14H24N2O2 — CID 94579714

IUPAC1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C14H24N2O2/c1-2-6-13(17)16-10-5-7-12(11-16)14(18)15-8-3-4-9-15/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyPSIMKAHVGXJRDS-LBPRGKRZSA-N
MW252.36 g/mol
LogP1.65
Rot. Bonds3

About 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one (PubChem CID 94579714) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID94579714
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C14H24N2O2/c1-2-6-13(17)16-10-5-7-12(11-16)14(18)15-8-3-4-9-15/h12H,2-11H2,1H3/t12-/m0/s1
InChIKeyPSIMKAHVGXJRDS-LBPRGKRZSA-N
XLogP1.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one (CID 94579714) is 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The InChIKey is PSIMKAHVGXJRDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-2-6-13(17)16-10-5-7-12(11-16)14(18)15-8-3-4-9-15/h12H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one has a molecular weight of 252.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 94579714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).