(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine

C23H27F2N2O4S- — CID 174232899

IUPAC(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine
SMILESCC(C)(O)C(=O)N1CC[C@@H](CCNS(=O)[O-])[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H28F2N2O4S/c1-23(2,29)22(28)27-12-10-15(9-11-26-32(30)31)20(27)14-17-6-4-8-19(21(17)25)16-5-3-7-18(24)13-16/h3-8,13,15,20,26,29H,9-12,14H2,1-2H3,(H,30,31)/p-1/t15-,20+/m1/s1
InChIKeyXMCGZELUGUSJLT-QRWLVFNGSA-M
MW465.54 g/mol
LogP2.94
Rot. Bonds8

About (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine

(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine (PubChem CID 174232899) has the molecular formula C23H27F2N2O4S- and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine
PubChem CID174232899
Molecular FormulaC23H27F2N2O4S-
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine
SMILESCC(C)(O)C(=O)N1CC[C@@H](CCNS(=O)[O-])[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C23H28F2N2O4S/c1-23(2,29)22(28)27-12-10-15(9-11-26-32(30)31)20(27)14-17-6-4-8-19(21(17)25)16-5-3-7-18(24)13-16/h3-8,13,15,20,26,29H,9-12,14H2,1-2H3,(H,30,31)/p-1/t15-,20+/m1/s1
InChIKeyXMCGZELUGUSJLT-QRWLVFNGSA-M
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137461952
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
CID 177365797
CID 177365797
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
(2S,3S)-1-(azetidine-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-3-[2-(sulfinatoamino)ethyl]pyrrolidine
CID 174232887

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
The IUPAC name of (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine (CID 174232899) is (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine.
What is the SMILES notation for (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
The canonical SMILES for (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine is CC(C)(O)C(=O)N1CC[C@@H](CCNS(=O)[O-])[C@@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
The InChIKey is XMCGZELUGUSJLT-QRWLVFNGSA-M. The full InChI is InChI=1S/C23H28F2N2O4S/c1-23(2,29)22(28)27-12-10-15(9-11-26-32(30)31)20(27)14-17-6-4-8-19(21(17)25)16-5-3-7-18(24)13-16/h3-8,13,15,20,26,29H,9-12,14H2,1-2H3,(H,30,31)/p-1/t15-,20+/m1/s1.
What are the key properties of (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine?
(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine has a molecular weight of 465.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)-3-[2-(sulfinatoamino)ethyl]pyrrolidine is sourced from PubChem (CID 174232899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).