1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate

C23H27NO4 — CID 74406087

IUPAC1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(c2c(C)cc(C)cc2C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-15-12-16(2)21(17(3)13-15)19-10-11-20(22(25)27-4)24(19)23(26)28-14-18-8-6-5-7-9-18/h5-9,12-13,19-20H,10-11,14H2,1-4H3
InChIKeyQMCSTBKTEMVIIY-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.63
Rot. Bonds4

About 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 74406087) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID74406087
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(c2c(C)cc(C)cc2C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-15-12-16(2)21(17(3)13-15)19-10-11-20(22(25)27-4)24(19)23(26)28-14-18-8-6-5-7-9-18/h5-9,12-13,19-20H,10-11,14H2,1-4H3
InChIKeyQMCSTBKTEMVIIY-UHFFFAOYSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
1-O-benzyl 2-O-methyl (2S,5R)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25019744
1-O-benzyl 2-O-methyl (2S)-5-(2,4,6-triethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 101458110
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-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate (CID 74406087) is 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CCC(c2c(C)cc(C)cc2C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is QMCSTBKTEMVIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-12-16(2)21(17(3)13-15)19-10-11-20(22(25)27-4)24(19)23(26)28-14-18-8-6-5-7-9-18/h5-9,12-13,19-20H,10-11,14H2,1-4H3.
What are the key properties of 1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.63, 4 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 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 74406087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).