1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate

C22H27NO4Si — CID 134969955

IUPAC1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]([Si](C)(C)c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4Si/c1-26-21(24)19-14-15-20(28(2,3)18-12-8-5-9-13-18)23(19)22(25)27-16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyOIHKMQLKSZYDIZ-VQTJNVASSA-N
MW397.55 g/mol
LogP3.48
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 134969955) has the molecular formula C22H27NO4Si and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
PubChem CID134969955
Molecular FormulaC22H27NO4Si
Molecular Weight397.55 g/mol
Exact Mass397.17
IUPAC Name1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]([Si](C)(C)c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4Si/c1-26-21(24)19-14-15-20(28(2,3)18-12-8-5-9-13-18)23(19)22(25)27-16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyOIHKMQLKSZYDIZ-VQTJNVASSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl 5-(2,4,6-trimethylphenyl)pyrrolidine-1,2-dicarboxylate
CID 74406087
5-O-benzyl 4-O-methyl (1R,4S,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577718
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate
CID 134969894
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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate (CID 134969955) is 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H]([Si](C)(C)c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is OIHKMQLKSZYDIZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27NO4Si/c1-26-21(24)19-14-15-20(28(2,3)18-12-8-5-9-13-18)23(19)22(25)27-16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 397.55 g/mol, XLogP of 3.48, 5 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-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134969955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).