5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate

C21H32N4O8 — CID 164991773

IUPAC5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2CN(C(=O)OC(C)(C)C)CC12.CCOC(=O)C1=NOC2CNCC12
InChIInChI=1S/C13H20N2O5.C8H12N2O3/c1-5-18-11(16)10-8-6-15(7-9(8)20-14-10)12(17)19-13(2,3)4;1-2-12-8(11)7-5-3-9-4-6(5)13-10-7/h8-9H,5-7H2,1-4H3;5-6,9H,2-4H2,1H3
InChIKeyGYNRWXQXNANNFQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP0.69
Rot. Bonds4

About 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate

5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 164991773) has the molecular formula C21H32N4O8 and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID164991773
Molecular FormulaC21H32N4O8
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2CN(C(=O)OC(C)(C)C)CC12.CCOC(=O)C1=NOC2CNCC12
InChIInChI=1S/C13H20N2O5.C8H12N2O3/c1-5-18-11(16)10-8-6-15(7-9(8)20-14-10)12(17)19-13(2,3)4;1-2-12-8(11)7-5-3-9-4-6(5)13-10-7/h8-9H,5-7H2,1-4H3;5-6,9H,2-4H2,1H3
InChIKeyGYNRWXQXNANNFQ-UHFFFAOYSA-N
XLogP0.69
TPSA137.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134953
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59022540
ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 92982943
tert-butyl (3aR,6aS)-3-(4-chlorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 68971123
ethyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2-oxazole-5-carboxylate
CID 166520604
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
CID 134497947
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
CID 139205973
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate (CID 164991773) is 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=NOC2CN(C(=O)OC(C)(C)C)CC12.CCOC(=O)C1=NOC2CNCC12.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is GYNRWXQXNANNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5.C8H12N2O3/c1-5-18-11(16)10-8-6-15(7-9(8)20-14-10)12(17)19-13(2,3)4;1-2-12-8(11)7-5-3-9-4-6(5)13-10-7/h8-9H,5-7H2,1-4H3;5-6,9H,2-4H2,1H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxylate;ethyl 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 164991773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).