tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate

C29H39NO4S — CID 145439770

IUPACtert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate
SMILESCSc1ccc(C(=O)C2CN(C)CC2c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C29H39NO4S/c1-18-14-21(15-19(2)26(18)33-29(6,7)27(32)34-28(3,4)5)23-16-30(8)17-24(23)25(31)20-10-12-22(35-9)13-11-20/h10-15,23-24H,16-17H2,1-9H3
InChIKeyVJIJOTPUCCDHHK-UHFFFAOYSA-N
MW497.70 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate

tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate (PubChem CID 145439770) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate
PubChem CID145439770
Molecular FormulaC29H39NO4S
Molecular Weight497.70 g/mol
Exact Mass497.26
IUPAC Nametert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate
SMILESCSc1ccc(C(=O)C2CN(C)CC2c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C29H39NO4S/c1-18-14-21(15-19(2)26(18)33-29(6,7)27(32)34-28(3,4)5)23-16-30(8)17-24(23)25(31)20-10-12-22(35-9)13-11-20/h10-15,23-24H,16-17H2,1-9H3
InChIKeyVJIJOTPUCCDHHK-UHFFFAOYSA-N
XLogP6.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[4-[(3S,4R)-1-[(3-chlorophenoxy)-hydroxymethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 146606306
2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
CID 159779236
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338860
2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146605663
(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
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 139339234
2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439932
2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146606264
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate (CID 145439770) is tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate is CSc1ccc(C(=O)C2CN(C)CC2c2cc(C)c(OC(C)(C)C(=O)OC(C)(C)C)c(C)c2)cc1.
What is the InChIKey of tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
The InChIKey is VJIJOTPUCCDHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-18-14-21(15-19(2)26(18)33-29(6,7)27(32)34-28(3,4)5)23-16-30(8)17-24(23)25(31)20-10-12-22(35-9)13-11-20/h10-15,23-24H,16-17H2,1-9H3.
What are the key properties of tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate has a molecular weight of 497.70 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 145439770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).