7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

C15H23NO5 — CID 137487190

IUPAC7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OCC=CC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-15(2,3)21-14(18)16-9-10-7-5-6-8-20-12(10)11(16)13(17)19-4/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12+/m0/s1
InChIKeyXPGUJUDWHCRDLS-SDDRHHMPSA-N
MW297.35 g/mol
LogP1.74
Rot. Bonds1

About 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (PubChem CID 137487190) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
PubChem CID137487190
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OCC=CC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO5/c1-15(2,3)21-14(18)16-9-10-7-5-6-8-20-12(10)11(16)13(17)19-4/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12+/m0/s1
InChIKeyXPGUJUDWHCRDLS-SDDRHHMPSA-N
XLogP1.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (CID 137487190) is 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is COC(=O)[C@@H]1[C@@H]2OCC=CC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The InChIKey is XPGUJUDWHCRDLS-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H23NO5/c1-15(2,3)21-14(18)16-9-10-7-5-6-8-20-12(10)11(16)13(17)19-4/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12+/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is sourced from PubChem (CID 137487190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).