1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

C29H48N2O8 — CID 24813497

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 24813497) has the molecular formula C29H48N2O8 and a molecular weight of 552.71 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 24813497
• Molecular Formula: C29H48N2O8
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.34
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@]1([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H48N2O8/c1-19(2)17-20-13-16-29(23(33)36-9,30(20)24(34)38-26(3,4)5)22(32)21-18-37-28(14-11-10-12-15-28)31(21)25(35)39-27(6,7)8/h17,20-22,32H,10-16,18H2,1-9H3/t20-,21+,22+,29-/m1/s1
• InChIKey: MVARBAJEBOQIPJ-KJRCIBJNSA-N
• XLogP: 4.92
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	4.92
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)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 24813497) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-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)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2COC3(CCCCC3)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)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is MVARBAJEBOQIPJ-KJRCIBJNSA-N. The full InChI is InChI=1S/C29H48N2O8/c1-19(2)17-20-13-16-29(23(33)36-9,30(20)24(34)38-26(3,4)5)22(32)21-18-37-28(14-11-10-12-15-28)31(21)25(35)39-27(6,7)8/h17,20-22,32H,10-16,18H2,1-9H3/t20-,21+,22+,29-/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 552.71 g/mol, XLogP of 4.92, 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)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).