(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one

C15H20FNO2 — CID 67931363

IUPAC(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C15H20FNO2/c1-10(2)13-7-15(19)17(14(13)9-18)8-11-3-5-12(16)6-4-11/h3-6,10,13-14,18H,7-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyNVDIPHIYOREEGG-ZIAGYGMSSA-N
MW265.33 g/mol
LogP2.19
Rot. Bonds4

About (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one

(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 67931363) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID67931363
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C15H20FNO2/c1-10(2)13-7-15(19)17(14(13)9-18)8-11-3-5-12(16)6-4-11/h3-6,10,13-14,18H,7-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyNVDIPHIYOREEGG-ZIAGYGMSSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one (CID 67931363) is (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)[C@H]1CC(=O)N(Cc2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is NVDIPHIYOREEGG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10(2)13-7-15(19)17(14(13)9-18)8-11-3-5-12(16)6-4-11/h3-6,10,13-14,18H,7-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
(4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 265.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 67931363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).