7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

C19H31NO5 — CID 164671897

IUPAC7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OCC=C(CC(C)C)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO5/c1-12(2)9-13-7-8-24-16-14(10-13)11-20(15(16)17(21)23-6)18(22)25-19(3,4)5/h7,12,14-16H,8-11H2,1-6H3/t14-,15-,16+/m0/s1
InChIKeyDGTFGGRPVCKEOL-HRCADAONSA-N
MW353.46 g/mol
LogP3.16
Rot. Bonds3

About 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (PubChem CID 164671897) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-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)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
PubChem CID164671897
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OCC=C(CC(C)C)C[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO5/c1-12(2)9-13-7-8-24-16-14(10-13)11-20(15(16)17(21)23-6)18(22)25-19(3,4)5/h7,12,14-16H,8-11H2,1-6H3/t14-,15-,16+/m0/s1
InChIKeyDGTFGGRPVCKEOL-HRCADAONSA-N
XLogP3.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.16
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)-4-(2-methylpropyl)-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)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate (CID 164671897) is 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-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)-4-(2-methylpropyl)-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)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is COC(=O)[C@@H]1[C@@H]2OCC=C(CC(C)C)C[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
The InChIKey is DGTFGGRPVCKEOL-HRCADAONSA-N. The full InChI is InChI=1S/C19H31NO5/c1-12(2)9-13-7-8-24-16-14(10-13)11-20(15(16)17(21)23-6)18(22)25-19(3,4)5/h7,12,14-16H,8-11H2,1-6H3/t14-,15-,16+/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (5aS,8S,8aR)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.16, 3 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)-4-(2-methylpropyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate is sourced from PubChem (CID 164671897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).