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

C34H38FNO6S — CID 153411958

IUPAC(4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(C[C@@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H38FNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3/t25-,29-/m1/s1
InChIKeyYEEZMXOFWTTWFH-VAVYLYDRSA-N
MW607.74 g/mol
LogP7.06
Rot. Bonds10

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

(4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 153411958) has the molecular formula C34H38FNO6S and a molecular weight of 607.74 g/mol. Its IUPAC name is (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID153411958
Molecular FormulaC34H38FNO6S
Molecular Weight607.74 g/mol
Exact Mass607.24
IUPAC Name(4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(C[C@@H]2CN(C(=O)Oc3ccc(F)cc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H38FNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3/t25-,29-/m1/s1
InChIKeyYEEZMXOFWTTWFH-VAVYLYDRSA-N
XLogP7.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-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,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 153411958) is (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc(C[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,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is YEEZMXOFWTTWFH-VAVYLYDRSA-N. The full InChI is InChI=1S/C34H38FNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3/t25-,29-/m1/s1.
What are the key properties of (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
(4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 153411958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).