1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

C19H28N2O2 — CID 156601712

IUPAC1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(O)(c2ccccc2)C(N2CCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-2-8-18(22)21-14-11-19(23,16-9-4-3-5-10-16)17(15-21)20-12-6-7-13-20/h3-5,9-10,17,23H,2,6-8,11-15H2,1H3
InChIKeyROQIZULXIWGUBY-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.37
Rot. Bonds4

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

1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (PubChem CID 156601712) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
PubChem CID156601712
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(O)(c2ccccc2)C(N2CCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-2-8-18(22)21-14-11-19(23,16-9-4-3-5-10-16)17(15-21)20-12-6-7-13-20/h3-5,9-10,17,23H,2,6-8,11-15H2,1H3
InChIKeyROQIZULXIWGUBY-UHFFFAOYSA-N
XLogP2.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (CID 156601712) is 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is CCCC(=O)N1CCC(O)(c2ccccc2)C(N2CCCC2)C1.
What is the InChIKey of 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The InChIKey is ROQIZULXIWGUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-8-18(22)21-14-11-19(23,16-9-4-3-5-10-16)17(15-21)20-12-6-7-13-20/h3-5,9-10,17,23H,2,6-8,11-15H2,1H3.
What are the key properties of 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 156601712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).