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

C26H42N2O9 — CID 24813499

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)CC[C@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O9/c1-23(2,3)36-21(32)27-17(15-29)11-14-26(27,20(31)34-7)19(30)18-16-35-25(12-9-8-10-13-25)28(18)22(33)37-24(4,5)6/h15,17-19,30H,8-14,16H2,1-7H3/t17-,18+,19+,26-/m1/s1
InChIKeyGKYYSPOWRJBMOM-IIGITADASA-N
MW526.63 g/mol
LogP3.15
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 24813499) has the molecular formula C26H42N2O9 and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID24813499
Molecular FormulaC26H42N2O9
Molecular Weight526.63 g/mol
Exact Mass526.29
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)CC[C@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H42N2O9/c1-23(2,3)36-21(32)27-17(15-29)11-14-26(27,20(31)34-7)19(30)18-16-35-25(12-9-8-10-13-25)28(18)22(33)37-24(4,5)6/h15,17-19,30H,8-14,16H2,1-7H3/t17-,18+,19+,26-/m1/s1
InChIKeyGKYYSPOWRJBMOM-IIGITADASA-N
XLogP3.15
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547578
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
1-O-tert-butyl 2-O-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 159035115
ditert-butyl (2S,4S)-4-[(R)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547577
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547579
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813139
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-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate
CID 24813641
dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 52937398
methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937399
1-O-tert-butyl 2-O-ethyl (2R,3S)-2-[4-[(2R,3S)-2-ethoxycarbonyl-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]butyl]-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 101994675

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate (CID 24813499) is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]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=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is GKYYSPOWRJBMOM-IIGITADASA-N. The full InChI is InChI=1S/C26H42N2O9/c1-23(2,3)36-21(32)27-17(15-29)11-14-26(27,20(31)34-7)19(30)18-16-35-25(12-9-8-10-13-25)28(18)22(33)37-24(4,5)6/h15,17-19,30H,8-14,16H2,1-7H3/t17-,18+,19+,26-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 526.63 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).