methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C30H41NO5S — CID 145439804

IUPACmethyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCOCCN1CC(C(=O)c2ccc(SC)cc2)[C@@H](CCc2cc(C)c(OC(C)(C)C(=O)OC)c(C)c2)C1
InChIInChI=1S/C30H41NO5S/c1-20-16-22(17-21(2)28(20)36-30(3,4)29(33)35-6)8-9-24-18-31(14-15-34-5)19-26(24)27(32)23-10-12-25(37-7)13-11-23/h10-13,16-17,24,26H,8-9,14-15,18-19H2,1-7H3/t24-,26?/m0/s1
InChIKeyNRUGDNSXJKVRJR-QSAPEBAKSA-N
MW527.73 g/mol
LogP5.37
Rot. Bonds12

About methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate

methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 145439804) has the molecular formula C30H41NO5S and a molecular weight of 527.73 g/mol. Its IUPAC name is methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID145439804
Molecular FormulaC30H41NO5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Namemethyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCOCCN1CC(C(=O)c2ccc(SC)cc2)[C@@H](CCc2cc(C)c(OC(C)(C)C(=O)OC)c(C)c2)C1
InChIInChI=1S/C30H41NO5S/c1-20-16-22(17-21(2)28(20)36-30(3,4)29(33)35-6)8-9-24-18-31(14-15-34-5)19-26(24)27(32)23-10-12-25(37-7)13-11-23/h10-13,16-17,24,26H,8-9,14-15,18-19H2,1-7H3/t24-,26?/m0/s1
InChIKeyNRUGDNSXJKVRJR-QSAPEBAKSA-N
XLogP5.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943
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
3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one
CID 158672138
2-[4-[2-[(3S,4S)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338936
2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 153013703
phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 162250041
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
CID 145439864
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
CID 139339278
tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate
CID 145439770
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 145439804) is methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate is COCCN1CC(C(=O)c2ccc(SC)cc2)[C@@H](CCc2cc(C)c(OC(C)(C)C(=O)OC)c(C)c2)C1.
What is the InChIKey of methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is NRUGDNSXJKVRJR-QSAPEBAKSA-N. The full InChI is InChI=1S/C30H41NO5S/c1-20-16-22(17-21(2)28(20)36-30(3,4)29(33)35-6)8-9-24-18-31(14-15-34-5)19-26(24)27(32)23-10-12-25(37-7)13-11-23/h10-13,16-17,24,26H,8-9,14-15,18-19H2,1-7H3/t24-,26?/m0/s1.
What are the key properties of methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate?
methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 527.73 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 145439804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).