(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one

C18H18FNO3 — CID 166565005

IUPAC(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
SMILESC[C@H]1[C@@H](O)CC(=O)N1Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3/c1-12-17(21)10-18(22)20(12)11-13-2-6-15(7-3-13)23-16-8-4-14(19)5-9-16/h2-9,12,17,21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKeySNILOVSIAFBZBQ-SJCJKPOMSA-N
MW315.34 g/mol
LogP3.10
Rot. Bonds4

About (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one

(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one (PubChem CID 166565005) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
PubChem CID166565005
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
SMILESC[C@H]1[C@@H](O)CC(=O)N1Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3/c1-12-17(21)10-18(22)20(12)11-13-2-6-15(7-3-13)23-16-8-4-14(19)5-9-16/h2-9,12,17,21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKeySNILOVSIAFBZBQ-SJCJKPOMSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one (CID 166565005) is (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one is C[C@H]1[C@@H](O)CC(=O)N1Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
The InChIKey is SNILOVSIAFBZBQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-17(21)10-18(22)20(12)11-13-2-6-15(7-3-13)23-16-8-4-14(19)5-9-16/h2-9,12,17,21H,10-11H2,1H3/t12-,17-/m0/s1.
What are the key properties of (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one?
(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one has a molecular weight of 315.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one is sourced from PubChem (CID 166565005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).