phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C32H35NO6S — CID 139339493

IUPACphenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C[C@H]2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C32H35NO6S/c1-5-37-30(35)32(2,3)39-26-15-11-22(12-16-26)19-24-20-33(31(36)38-25-9-7-6-8-10-25)21-28(24)29(34)23-13-17-27(40-4)18-14-23/h6-18,24,28H,5,19-21H2,1-4H3/t24-,28?/m0/s1
InChIKeyWXEFSQBNHXMQHQ-ZZDYIDRTSA-N
MW561.70 g/mol
LogP6.30
Rot. Bonds10

About phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 139339493) has the molecular formula C32H35NO6S and a molecular weight of 561.70 g/mol. Its IUPAC name is phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID139339493
Molecular FormulaC32H35NO6S
Molecular Weight561.70 g/mol
Exact Mass561.22
IUPAC Namephenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C[C@H]2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C32H35NO6S/c1-5-37-30(35)32(2,3)39-26-15-11-22(12-16-26)19-24-20-33(31(36)38-25-9-7-6-8-10-25)21-28(24)29(34)23-13-17-27(40-4)18-14-23/h6-18,24,28H,5,19-21H2,1-4H3/t24-,28?/m0/s1
InChIKeyWXEFSQBNHXMQHQ-ZZDYIDRTSA-N
XLogP6.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
CID 139338993
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
(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
phenyl (3R,4R)-3-[[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 159452406
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoate
CID 139339278
(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
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
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
(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
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
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
ethyl 2-[4-[2-[(3R)-1-benzyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2-methylphenoxy]-2-methylpropanoate
CID 145439864

Frequently Asked Questions

What is the IUPAC name of phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 139339493) is phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1ccc(C[C@H]2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is WXEFSQBNHXMQHQ-ZZDYIDRTSA-N. The full InChI is InChI=1S/C32H35NO6S/c1-5-37-30(35)32(2,3)39-26-15-11-22(12-16-26)19-24-20-33(31(36)38-25-9-7-6-8-10-25)21-28(24)29(34)23-13-17-27(40-4)18-14-23/h6-18,24,28H,5,19-21H2,1-4H3/t24-,28?/m0/s1.
What are the key properties of phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139339493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).