(4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C33H36FNO6S — CID 153411956

IUPAC(4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H36FNO6S/c1-7-39-31(37)33(4,5)41-30-20(2)16-23(17-21(30)3)27-18-35(32(38)40-25-12-10-24(34)11-13-25)19-28(27)29(36)22-8-14-26(42-6)15-9-22/h8-17,27-28H,7,18-19H2,1-6H3/t27-,28+/m1/s1
InChIKeyWOGITAPSQLQSSV-IZLXSDGUSA-N
MW593.72 g/mol
LogP6.98
Rot. Bonds9

About (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

(4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 153411956) has the molecular formula C33H36FNO6S and a molecular weight of 593.72 g/mol. Its IUPAC name is (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID153411956
Molecular FormulaC33H36FNO6S
Molecular Weight593.72 g/mol
Exact Mass593.22
IUPAC Name(4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H36FNO6S/c1-7-39-31(37)33(4,5)41-30-20(2)16-23(17-21(30)3)27-18-35(32(38)40-25-12-10-24(34)11-13-25)19-28(27)29(36)22-8-14-26(42-6)15-9-22/h8-17,27-28H,7,18-19H2,1-6H3/t27-,28+/m1/s1
InChIKeyWOGITAPSQLQSSV-IZLXSDGUSA-N
XLogP6.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 138649226
2-[4-[[(3R,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338952
2-[4-[[(3S,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338953
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[4-[(3R,4S)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338977
2-[4-[2-[(3R,4R)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338984
2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338985
2-[2-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139338991
2-[3-fluoro-4-[2-[(3S,4S)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338994
2-[3-fluoro-4-[[(3R,4R)-4-[(4-methylsulfanylphenyl)methyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 139338995
2-[4-[[1-(4-Fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339039
2-[4-[1-(4-Fluorophenoxy)carbonyl-4-[hydroxy-(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339040

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 153411956) is (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is WOGITAPSQLQSSV-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H36FNO6S/c1-7-39-31(37)33(4,5)41-30-20(2)16-23(17-21(30)3)27-18-35(32(38)40-25-12-10-24(34)11-13-25)19-28(27)29(36)22-8-14-26(42-6)15-9-22/h8-17,27-28H,7,18-19H2,1-6H3/t27-,28+/m1/s1.
What are the key properties of (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
(4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 593.72 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (3S,4R)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 153411956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).