tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

C28H46N2O7 — CID 24813557

About tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 24813557) has the molecular formula C28H46N2O7 and a molecular weight of 522.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
• PubChem CID: 24813557
• Molecular Formula: C28H46N2O7
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.33
• IUPAC Name: tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
• SMILES: CC(C)=C[C@H]1CC[C@](C=O)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H46N2O7/c1-19(2)16-20-12-15-27(18-31,29(20)23(33)36-25(3,4)5)22(32)21-17-35-28(13-10-9-11-14-28)30(21)24(34)37-26(6,7)8/h16,18,20-22,32H,9-15,17H2,1-8H3/t20-,21+,22+,27+/m1/s1
• InChIKey: WAQFVANVQYDTJR-HLIRBWCUSA-N
• XLogP: 4.95
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 24813557) is tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is CC(C)=C[C@H]1CC[C@](C=O)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?

The InChIKey is WAQFVANVQYDTJR-HLIRBWCUSA-N. The full InChI is InChI=1S/C28H46N2O7/c1-19(2)16-20-12-15-27(18-31,29(20)23(33)36-25(3,4)5)22(32)21-17-35-28(13-10-9-11-14-28)30(21)24(34)37-26(6,7)8/h16,18,20-22,32H,9-15,17H2,1-8H3/t20-,21+,22+,27+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?

tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 522.68 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(S)-[(2R,5R)-2-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]-hydroxymethyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 24813557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).