(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

C22H26N2O2 — CID 118207278

IUPAC(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C22H26N2O2/c25-20-8-6-18(7-9-20)19-10-13-23(14-11-19)21-12-15-24(22(21)26)16-17-4-2-1-3-5-17/h1-9,19,21,25H,10-16H2/t21-/m0/s1
InChIKeyPHBBGHAXNTZALA-NRFANRHFSA-N
MW350.46 g/mol
LogP3.37
Rot. Bonds4

About (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one

(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 118207278) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID118207278
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccccc1
InChIInChI=1S/C22H26N2O2/c25-20-8-6-18(7-9-20)19-10-13-23(14-11-19)21-12-15-24(22(21)26)16-17-4-2-1-3-5-17/h1-9,19,21,25H,10-16H2/t21-/m0/s1
InChIKeyPHBBGHAXNTZALA-NRFANRHFSA-N
XLogP3.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 118207278) is (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is O=C1[C@@H](N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccccc1.
What is the InChIKey of (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is PHBBGHAXNTZALA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-20-8-6-18(7-9-20)19-10-13-23(14-11-19)21-12-15-24(22(21)26)16-17-4-2-1-3-5-17/h1-9,19,21,25H,10-16H2/t21-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one?
(3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 350.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118207278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).