3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one

C30H39NO4S — CID 158672138

IUPAC3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one
SMILESCSc1ccc(C(=O)[C@@H]2CN(C3COC3)C[C@H]2CCc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C30H39NO4S/c1-19-13-22(14-20(2)29(19)35-30(4,5)21(3)32)7-8-24-15-31(25-17-34-18-25)16-27(24)28(33)23-9-11-26(36-6)12-10-23/h9-14,24-25,27H,7-8,15-18H2,1-6H3/t24-,27-/m1/s1
InChIKeyCBIUIUWBGQLQRO-SHQCIBLASA-N
MW509.71 g/mol
LogP5.53
Rot. Bonds10

About 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one

3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one (PubChem CID 158672138) has the molecular formula C30H39NO4S and a molecular weight of 509.71 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one
PubChem CID158672138
Molecular FormulaC30H39NO4S
Molecular Weight509.71 g/mol
Exact Mass509.26
IUPAC Name3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one
SMILESCSc1ccc(C(=O)[C@@H]2CN(C3COC3)C[C@H]2CCc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C30H39NO4S/c1-19-13-22(14-20(2)29(19)35-30(4,5)21(3)32)7-8-24-15-31(25-17-34-18-25)16-27(24)28(33)23-9-11-26(36-6)12-10-23/h9-14,24-25,27H,7-8,15-18H2,1-6H3/t24-,27-/m1/s1
InChIKeyCBIUIUWBGQLQRO-SHQCIBLASA-N
XLogP5.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one with MolForge

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Related Compounds

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-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
methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 145439804
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 (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338982
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
(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 159458528
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate
CID 153411976

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one?
The IUPAC name of 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) is 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one is CSc1ccc(C(=O)[C@@H]2CN(C3COC3)C[C@H]2CCc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.
What is the InChIKey of 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one?
The InChIKey is CBIUIUWBGQLQRO-SHQCIBLASA-N. The full InChI is InChI=1S/C30H39NO4S/c1-19-13-22(14-20(2)29(19)35-30(4,5)21(3)32)7-8-24-15-31(25-17-34-18-25)16-27(24)28(33)23-9-11-26(36-6)12-10-23/h9-14,24-25,27H,7-8,15-18H2,1-6H3/t24-,27-/m1/s1.
What are the key properties of 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one?
3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one has a molecular weight of 509.71 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 158672138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).