tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate

C17H25NO5 — CID 155631097

IUPACtert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESC=CC1=CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)CO
InChIInChI=1S/C17H25NO5/c1-5-11-6-7-22-15-12(8-11)9-18(14(15)13(20)10-19)16(21)23-17(2,3)4/h5-6,12,14-15,19H,1,7-10H2,2-4H3/t12-,14+,15+/m0/s1
InChIKeyJIMRHYKUAPUPQU-NWANDNLSSA-N
MW323.39 g/mol
LogP1.68
Rot. Bonds3

About tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate

tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 155631097) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
PubChem CID155631097
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESC=CC1=CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)CO
InChIInChI=1S/C17H25NO5/c1-5-11-6-7-22-15-12(8-11)9-18(14(15)13(20)10-19)16(21)23-17(2,3)4/h5-6,12,14-15,19H,1,7-10H2,2-4H3/t12-,14+,15+/m0/s1
InChIKeyJIMRHYKUAPUPQU-NWANDNLSSA-N
XLogP1.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 155631097) is tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate is C=CC1=CCO[C@@H]2[C@@H](C1)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)CO.
What is the InChIKey of tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The InChIKey is JIMRHYKUAPUPQU-NWANDNLSSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-11-6-7-22-15-12(8-11)9-18(14(15)13(20)10-19)16(21)23-17(2,3)4/h5-6,12,14-15,19H,1,7-10H2,2-4H3/t12-,14+,15+/m0/s1.
What are the key properties of tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate?
tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,8S,8aR)-4-ethenyl-8-(2-hydroxyacetyl)-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 155631097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).