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

C29H46N2O8 — CID 24813496

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C(=O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O8/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/h17,20-21H,10-16,18H2,1-9H3/t20-,21+,29-/m1/s1
InChIKeySIPOWLLOHYCAKZ-HNMNOHOESA-N
MW550.69 g/mol
LogP5.13
Rot. Bonds4

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

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 24813496) has the molecular formula C29H46N2O8 and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID24813496
Molecular FormulaC29H46N2O8
Molecular Weight550.69 g/mol
Exact Mass550.33
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(C(=O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)CC[C@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H46N2O8/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/h17,20-21H,10-16,18H2,1-9H3/t20-,21+,29-/m1/s1
InChIKeySIPOWLLOHYCAKZ-HNMNOHOESA-N
XLogP5.13
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
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
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(R)-[(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 24813415
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(R)-[(4R)-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 24813416
1-O-tert-butyl 2-O-methyl (2S,5R)-2-[[(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 24813417
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 24813556
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 24813496) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-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-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(C(=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-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SIPOWLLOHYCAKZ-HNMNOHOESA-N. The full InChI is InChI=1S/C29H46N2O8/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/h17,20-21H,10-16,18H2,1-9H3/t20-,21+,29-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 550.69 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 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-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).