1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate

C35H45NO6Si — CID 15454935

IUPAC1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C35H45NO6Si/c1-35(2,3)43(5,6)42-25-30-29(24-40-22-26-16-10-7-11-17-26)31(33(37)39-4)32(28-20-14-9-15-21-28)36(30)34(38)41-23-27-18-12-8-13-19-27/h7-21,29-32H,22-25H2,1-6H3/t29-,30-,31+,32+/m1/s1
InChIKeyXVFSHRXUWWHESC-ZRTHHSRSSA-N
MW603.83 g/mol
LogP7.39
Rot. Bonds11

About 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 15454935) has the molecular formula C35H45NO6Si and a molecular weight of 603.83 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
PubChem CID15454935
Molecular FormulaC35H45NO6Si
Molecular Weight603.83 g/mol
Exact Mass603.30
IUPAC Name1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C35H45NO6Si/c1-35(2,3)43(5,6)42-25-30-29(24-40-22-26-16-10-7-11-17-26)31(33(37)39-4)32(28-20-14-9-15-21-28)36(30)34(38)41-23-27-18-12-8-13-19-27/h7-21,29-32H,22-25H2,1-6H3/t29-,30-,31+,32+/m1/s1
InChIKeyXVFSHRXUWWHESC-ZRTHHSRSSA-N
XLogP7.39
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate (CID 15454935) is 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1[C@H](COCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is XVFSHRXUWWHESC-ZRTHHSRSSA-N. The full InChI is InChI=1S/C35H45NO6Si/c1-35(2,3)43(5,6)42-25-30-29(24-40-22-26-16-10-7-11-17-26)31(33(37)39-4)32(28-20-14-9-15-21-28)36(30)34(38)41-23-27-18-12-8-13-19-27/h7-21,29-32H,22-25H2,1-6H3/t29-,30-,31+,32+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 603.83 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (2R,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-4-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 15454935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).