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

C28H48N2O7 — CID 24813498

IUPACtert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)=C[C@H]1CC[C@](CO)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H48N2O7/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/h16,20-22,31-32H,9-15,17-18H2,1-8H3/t20-,21+,22+,27+/m1/s1
InChIKeyAVYRGPLJHNBSJT-HLIRBWCUSA-N
MW524.70 g/mol
LogP4.74
Rot. Bonds4

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

tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 24813498) has the molecular formula C28H48N2O7 and a molecular weight of 524.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID24813498
Molecular FormulaC28H48N2O7
Molecular Weight524.70 g/mol
Exact Mass524.35
IUPAC Nametert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(C)=C[C@H]1CC[C@](CO)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H48N2O7/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/h16,20-22,31-32H,9-15,17-18H2,1-8H3/t20-,21+,22+,27+/m1/s1
InChIKeyAVYRGPLJHNBSJT-HLIRBWCUSA-N
XLogP4.74
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-methyl-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 24813558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 24813498) is tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is CC(C)=C[C@H]1CC[C@](CO)([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)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is AVYRGPLJHNBSJT-HLIRBWCUSA-N. The full InChI is InChI=1S/C28H48N2O7/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/h16,20-22,31-32H,9-15,17-18H2,1-8H3/t20-,21+,22+,27+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 524.70 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-hydroxy-[(2S,5R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylprop-1-enyl)pyrrolidin-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 24813498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).