3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C21H24FNO2 — CID 54216102

IUPAC3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1CCC(CCO)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H24FNO2/c1-16(18-5-3-2-4-6-18)23-13-11-21(12-14-24,20(23)25)15-17-7-9-19(22)10-8-17/h2-10,16,24H,11-15H2,1H3/t16-,21?/m0/s1
InChIKeyPZHAIYGSCVYBTA-BJQOMGFOSA-N
MW341.43 g/mol
LogP3.73
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 54216102) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID54216102
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1CCC(CCO)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C21H24FNO2/c1-16(18-5-3-2-4-6-18)23-13-11-21(12-14-24,20(23)25)15-17-7-9-19(22)10-8-17/h2-10,16,24H,11-15H2,1H3/t16-,21?/m0/s1
InChIKeyPZHAIYGSCVYBTA-BJQOMGFOSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 54216102) is 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C[C@@H](c1ccccc1)N1CCC(CCO)(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is PZHAIYGSCVYBTA-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-16(18-5-3-2-4-6-18)23-13-11-21(12-14-24,20(23)25)15-17-7-9-19(22)10-8-17/h2-10,16,24H,11-15H2,1H3/t16-,21?/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 341.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 54216102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).