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

C14H21NO4 — CID 164703706

IUPACtert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC=CCO[C@H]2[C@H]1C=O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-10-6-4-5-7-18-12(10)11(15)9-16/h4-5,9-12H,6-8H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyBPJQMYHTZIYANP-QJPTWQEYSA-N
MW267.32 g/mol
LogP1.77
Rot. Bonds1

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

tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 164703706) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
PubChem CID164703706
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC=CCO[C@H]2[C@H]1C=O
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-10-6-4-5-7-18-12(10)11(15)9-16/h4-5,9-12H,6-8H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyBPJQMYHTZIYANP-QJPTWQEYSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 164703706) is tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC=CCO[C@H]2[C@H]1C=O.
What is the InChIKey of tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The InChIKey is BPJQMYHTZIYANP-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-10-6-4-5-7-18-12(10)11(15)9-16/h4-5,9-12H,6-8H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,8S,8aR)-8-formyl-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 164703706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).