1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

C26H44N2O8 — CID 24813142

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 24813142) has the molecular formula C26H44N2O8 and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 24813142
• Molecular Formula: C26H44N2O8
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.31
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@]1([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H44N2O8/c1-16(2)14-17-12-13-26(20(30)33-11,27(17)21(31)35-23(3,4)5)19(29)18-15-34-25(9,10)28(18)22(32)36-24(6,7)8/h14,17-19,29H,12-13,15H2,1-11H3/t17-,18+,19+,26-/m1/s1
• InChIKey: KJJVHWAMETYVLS-IIGITADASA-N
• XLogP: 4.00
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 24813142) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is KJJVHWAMETYVLS-IIGITADASA-N. The full InChI is InChI=1S/C26H44N2O8/c1-16(2)14-17-12-13-26(20(30)33-11,27(17)21(31)35-23(3,4)5)19(29)18-15-34-25(9,10)28(18)22(32)36-24(6,7)8/h14,17-19,29H,12-13,15H2,1-11H3/t17-,18+,19+,26-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 512.64 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).