1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate

C29H31NO6S — CID 67445605

IUPAC1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate
SMILESCCCS(=O)(=O)C1(c2ccc(-c3ccccc3)cc2)CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H31NO6S/c1-3-18-37(33,34)29(25-16-14-24(15-17-25)23-12-8-5-9-13-23)19-26(27(31)35-2)30(21-29)28(32)36-20-22-10-6-4-7-11-22/h4-17,26H,3,18-21H2,1-2H3
InChIKeyUJEMRUVUHNHMIT-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.96
Rot. Bonds8

About 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 67445605) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID67445605
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Name1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate
SMILESCCCS(=O)(=O)C1(c2ccc(-c3ccccc3)cc2)CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C29H31NO6S/c1-3-18-37(33,34)29(25-16-14-24(15-17-25)23-12-8-5-9-13-23)19-26(27(31)35-2)30(21-29)28(32)36-20-22-10-6-4-7-11-22/h4-17,26H,3,18-21H2,1-2H3
InChIKeyUJEMRUVUHNHMIT-UHFFFAOYSA-N
XLogP4.96
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate
CID 70299799
4-hydroxy-2-methoxycarbonyl-4-(4-phenylphenyl)pyrrolidine-1-carboxylic acid
CID 67051500
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134864947

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate (CID 67445605) is 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate is CCCS(=O)(=O)C1(c2ccc(-c3ccccc3)cc2)CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UJEMRUVUHNHMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-3-18-37(33,34)29(25-16-14-24(15-17-25)23-12-8-5-9-13-23)19-26(27(31)35-2)30(21-29)28(32)36-20-22-10-6-4-7-11-22/h4-17,26H,3,18-21H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67445605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).