(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one

C21H23ClFNO2 — CID 118259527

IUPAC(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one
SMILESCCOC[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H23ClFNO2/c1-3-26-13-21(2)12-17(24-20(21)25)10-14-4-6-15(7-5-14)18-11-16(22)8-9-19(18)23/h4-9,11,17H,3,10,12-13H2,1-2H3,(H,24,25)/t17-,21+/m1/s1
InChIKeyBICDLWCSFHQUIL-UTKZUKDTSA-N
MW375.87 g/mol
LogP4.62
Rot. Bonds6

About (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one

(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one (PubChem CID 118259527) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one
PubChem CID118259527
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Name(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one
SMILESCCOC[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H23ClFNO2/c1-3-26-13-21(2)12-17(24-20(21)25)10-14-4-6-15(7-5-14)18-11-16(22)8-9-19(18)23/h4-9,11,17H,3,10,12-13H2,1-2H3,(H,24,25)/t17-,21+/m1/s1
InChIKeyBICDLWCSFHQUIL-UTKZUKDTSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one (CID 118259527) is (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one is CCOC[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O.
What is the InChIKey of (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one?
The InChIKey is BICDLWCSFHQUIL-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H23ClFNO2/c1-3-26-13-21(2)12-17(24-20(21)25)10-14-4-6-15(7-5-14)18-11-16(22)8-9-19(18)23/h4-9,11,17H,3,10,12-13H2,1-2H3,(H,24,25)/t17-,21+/m1/s1.
What are the key properties of (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one?
(3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one has a molecular weight of 375.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(ethoxymethyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 118259527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).