1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate

C26H33NO4 — CID 25019744

IUPAC1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCc1cc(CC)c([C@H]2CC[C@@H](C(=O)OC)N2C(=O)OCc2ccccc2)c(CC)c1
InChIInChI=1S/C26H33NO4/c1-5-18-15-20(6-2)24(21(7-3)16-18)22-13-14-23(25(28)30-4)27(22)26(29)31-17-19-11-9-8-10-12-19/h8-12,15-16,22-23H,5-7,13-14,17H2,1-4H3/t22-,23+/m1/s1
InChIKeyCGJXMMYYIPGOSW-PKTZIBPZSA-N
MW423.55 g/mol
LogP5.39
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 25019744) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID25019744
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCc1cc(CC)c([C@H]2CC[C@@H](C(=O)OC)N2C(=O)OCc2ccccc2)c(CC)c1
InChIInChI=1S/C26H33NO4/c1-5-18-15-20(6-2)24(21(7-3)16-18)22-13-14-23(25(28)30-4)27(22)26(29)31-17-19-11-9-8-10-12-19/h8-12,15-16,22-23H,5-7,13-14,17H2,1-4H3/t22-,23+/m1/s1
InChIKeyCGJXMMYYIPGOSW-PKTZIBPZSA-N
XLogP5.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-methyl (2S)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 101458110
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O-methyl (2S)-5-dibutoxyphosphorylpyrrolidine-1,2-dicarboxylate
CID 53389736
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate (CID 25019744) is 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate is CCc1cc(CC)c([C@H]2CC[C@@H](C(=O)OC)N2C(=O)OCc2ccccc2)c(CC)c1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is CGJXMMYYIPGOSW-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H33NO4/c1-5-18-15-20(6-2)24(21(7-3)16-18)22-13-14-23(25(28)30-4)27(22)26(29)31-17-19-11-9-8-10-12-19/h8-12,15-16,22-23H,5-7,13-14,17H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 25019744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).