1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate

C26H38N2O7 — CID 135012795

IUPAC1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H38N2O7/c1-25(2,3)35-24(31)28-20(17-34-26(28,4)5)13-12-19-14-15-21(22(29)32-6)27(19)23(30)33-16-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3/t19-,20+,21-/m0/s1
InChIKeyIGGOJHOUIUVPJK-HBMCJLEFSA-N
MW490.60 g/mol
LogP4.48
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 135012795) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID135012795
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H38N2O7/c1-25(2,3)35-24(31)28-20(17-34-26(28,4)5)13-12-19-14-15-21(22(29)32-6)27(19)23(30)33-16-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3/t19-,20+,21-/m0/s1
InChIKeyIGGOJHOUIUVPJK-HBMCJLEFSA-N
XLogP4.48
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate (CID 135012795) is 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is IGGOJHOUIUVPJK-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H38N2O7/c1-25(2,3)35-24(31)28-20(17-34-26(28,4)5)13-12-19-14-15-21(22(29)32-6)27(19)23(30)33-16-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3/t19-,20+,21-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135012795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).