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

C28H37NO5S — CID 146605837

IUPACmethyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)OC)CC2Cc2ccc(SC)cc2)cc1C
InChIInChI=1S/C28H37NO5S/c1-8-33-26(30)28(4,5)34-25-18(2)13-21(14-19(25)3)24-17-29(27(31)32-6)16-22(24)15-20-9-11-23(35-7)12-10-20/h9-14,22,24H,8,15-17H2,1-7H3/t22?,24-/m1/s1
InChIKeyRJHLTDJZBHHDSQ-SYIFMXBLSA-N
MW499.67 g/mol
LogP5.77
Rot. Bonds8

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

methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 146605837) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID146605837
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC Namemethyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)OC)CC2Cc2ccc(SC)cc2)cc1C
InChIInChI=1S/C28H37NO5S/c1-8-33-26(30)28(4,5)34-25-18(2)13-21(14-19(25)3)24-17-29(27(31)32-6)16-22(24)15-20-9-11-23(35-7)12-10-20/h9-14,22,24H,8,15-17H2,1-7H3/t22?,24-/m1/s1
InChIKeyRJHLTDJZBHHDSQ-SYIFMXBLSA-N
XLogP5.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338972
(4-bromophenyl) (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 146605918
(4-chlorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338883
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
(2,4-dichlorophenyl) (3R,4S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411983
2-[4-[(3S,4R)-1-methoxycarbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl (3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate;phenyl (3S,4R)-3-[2,4-dimethyl-3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4R)-3-[3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4S)-3-[3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 160950699
2-[2,6-dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[4-[1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439963
ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 139339234
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439793
phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139339493

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate (CID 146605837) is methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)OC)CC2Cc2ccc(SC)cc2)cc1C.
What is the InChIKey of methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RJHLTDJZBHHDSQ-SYIFMXBLSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-8-33-26(30)28(4,5)34-25-18(2)13-21(14-19(25)3)24-17-29(27(31)32-6)16-22(24)15-20-9-11-23(35-7)12-10-20/h9-14,22,24H,8,15-17H2,1-7H3/t22?,24-/m1/s1.
What are the key properties of methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate?
methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 499.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146605837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).