[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate

C22H24ClFN2O4S — CID 163482381

IUPAC[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
SMILESC=NCCC1(COS(C)(=O)=O)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C22H24ClFN2O4S/c1-25-10-9-22(14-30-31(2,28)29)13-18(26-21(22)27)11-15-3-5-16(6-4-15)19-12-17(23)7-8-20(19)24/h3-8,12,18H,1,9-11,13-14H2,2H3,(H,26,27)/t18-,22?/m1/s1
InChIKeyCFRFMMOIRXPECB-ZZWBGTBQSA-N
MW466.96 g/mol
LogP3.63
Rot. Bonds9

About [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate

[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 163482381) has the molecular formula C22H24ClFN2O4S and a molecular weight of 466.96 g/mol. Its IUPAC name is [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
PubChem CID163482381
Molecular FormulaC22H24ClFN2O4S
Molecular Weight466.96 g/mol
Exact Mass466.11
IUPAC Name[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
SMILESC=NCCC1(COS(C)(=O)=O)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C22H24ClFN2O4S/c1-25-10-9-22(14-30-31(2,28)29)13-18(26-21(22)27)11-15-3-5-16(6-4-15)19-12-17(23)7-8-20(19)24/h3-8,12,18H,1,9-11,13-14H2,2H3,(H,26,27)/t18-,22?/m1/s1
InChIKeyCFRFMMOIRXPECB-ZZWBGTBQSA-N
XLogP3.63
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate (CID 163482381) is [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate is C=NCCC1(COS(C)(=O)=O)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O.
What is the InChIKey of [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is CFRFMMOIRXPECB-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H24ClFN2O4S/c1-25-10-9-22(14-30-31(2,28)29)13-18(26-21(22)27)11-15-3-5-16(6-4-15)19-12-17(23)7-8-20(19)24/h3-8,12,18H,1,9-11,13-14H2,2H3,(H,26,27)/t18-,22?/m1/s1.
What are the key properties of [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate?
[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 466.96 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 163482381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).