ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate

C33H39NO4S — CID 139339278

IUPACethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C33H39NO4S/c1-5-37-32(36)33(2,3)38-28-17-12-24(13-18-28)11-14-27-22-34(21-25-9-7-6-8-10-25)23-30(27)31(35)26-15-19-29(39-4)20-16-26/h6-10,12-13,15-20,27,30H,5,11,14,21-23H2,1-4H3/t27-,30?/m0/s1
InChIKeyVZXZIJOVAAYIMT-CEBUJLNPSA-N
MW545.75 g/mol
LogP6.69
Rot. Bonds12

About ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 139339278) has the molecular formula C33H39NO4S and a molecular weight of 545.75 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
PubChem CID139339278
Molecular FormulaC33H39NO4S
Molecular Weight545.75 g/mol
Exact Mass545.26
IUPAC Nameethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C33H39NO4S/c1-5-37-32(36)33(2,3)38-28-17-12-24(13-18-28)11-14-27-22-34(21-25-9-7-6-8-10-25)23-30(27)31(35)26-15-19-29(39-4)20-16-26/h6-10,12-13,15-20,27,30H,5,11,14,21-23H2,1-4H3/t27-,30?/m0/s1
InChIKeyVZXZIJOVAAYIMT-CEBUJLNPSA-N
XLogP6.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
CID 145439864
phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139339493
phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439893
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
methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 145439804
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
CID 139338993
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
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate (CID 139339278) is ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(Cc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is VZXZIJOVAAYIMT-CEBUJLNPSA-N. The full InChI is InChI=1S/C33H39NO4S/c1-5-37-32(36)33(2,3)38-28-17-12-24(13-18-28)11-14-27-22-34(21-25-9-7-6-8-10-25)23-30(27)31(35)26-15-19-29(39-4)20-16-26/h6-10,12-13,15-20,27,30H,5,11,14,21-23H2,1-4H3/t27-,30?/m0/s1.
What are the key properties of ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 545.75 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 139339278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).