1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one

C21H23F2NO2 — CID 90125643

IUPAC1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one
SMILESC[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H23F2NO2/c1-14(9-16-10-17(22)12-18(23)11-16)20(25)19-7-8-24(21(19)26)13-15-5-3-2-4-6-15/h2-6,10-12,14,19-20,25H,7-9,13H2,1H3/t14-,19?,20-/m0/s1
InChIKeyKYJWEMGLYISIAN-JUJMCKSGSA-N
MW359.42 g/mol
LogP3.55
Rot. Bonds6

About 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one

1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one (PubChem CID 90125643) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one
PubChem CID90125643
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one
SMILESC[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C21H23F2NO2/c1-14(9-16-10-17(22)12-18(23)11-16)20(25)19-7-8-24(21(19)26)13-15-5-3-2-4-6-15/h2-6,10-12,14,19-20,25H,7-9,13H2,1H3/t14-,19?,20-/m0/s1
InChIKeyKYJWEMGLYISIAN-JUJMCKSGSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one (CID 90125643) is 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one is C[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C1CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one?
The InChIKey is KYJWEMGLYISIAN-JUJMCKSGSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-14(9-16-10-17(22)12-18(23)11-16)20(25)19-7-8-24(21(19)26)13-15-5-3-2-4-6-15/h2-6,10-12,14,19-20,25H,7-9,13H2,1H3/t14-,19?,20-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one?
1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one has a molecular weight of 359.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-methylpropyl]pyrrolidin-2-one is sourced from PubChem (CID 90125643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).