4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate

C19H28N2O5 — CID 24883286

IUPAC4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C19H28N2O5/c1-5-25-17(23)14-9-8-13-7-6-12-10-11-20(15(12)16(22)21(13)14)18(24)26-19(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13?,14-,15-/m0/s1
InChIKeyUNHZCZDKYOYYFP-AKRBKJBTSA-N
MW364.44 g/mol
LogP2.10
Rot. Bonds2

About 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate

4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate (PubChem CID 24883286) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
PubChem CID24883286
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21
InChIInChI=1S/C19H28N2O5/c1-5-25-17(23)14-9-8-13-7-6-12-10-11-20(15(12)16(22)21(13)14)18(24)26-19(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13?,14-,15-/m0/s1
InChIKeyUNHZCZDKYOYYFP-AKRBKJBTSA-N
XLogP2.10
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate (CID 24883286) is 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate is CCOC(=O)[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)N21.
What is the InChIKey of 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
The InChIKey is UNHZCZDKYOYYFP-AKRBKJBTSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-25-17(23)14-9-8-13-7-6-12-10-11-20(15(12)16(22)21(13)14)18(24)26-19(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13?,14-,15-/m0/s1.
What are the key properties of 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate?
4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 13-O-ethyl (3S,7R,13S)-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4,13-dicarboxylate is sourced from PubChem (CID 24883286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).