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

C18H28N2O3 — CID 58135017

IUPACtert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
SMILESCC[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)C3C(=O)N21
InChIInChI=1S/C18H28N2O3/c1-5-13-8-9-14-7-6-12-10-11-19(15(12)16(21)20(13)14)17(22)23-18(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13+,14?,15?/m0/s1
InChIKeyZYXHYODRTJTPTO-ZUJMUWTESA-N
MW320.43 g/mol
LogP2.95
Rot. Bonds1

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

tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate (PubChem CID 58135017) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
PubChem CID58135017
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
SMILESCC[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)C3C(=O)N21
InChIInChI=1S/C18H28N2O3/c1-5-13-8-9-14-7-6-12-10-11-19(15(12)16(21)20(13)14)17(22)23-18(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13+,14?,15?/m0/s1
InChIKeyZYXHYODRTJTPTO-ZUJMUWTESA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The IUPAC name of tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate (CID 58135017) is tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The canonical SMILES for tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate is CC[C@@H]1CCC2C=C[C@H]3CCN(C(=O)OC(C)(C)C)C3C(=O)N21.
What is the InChIKey of tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
The InChIKey is ZYXHYODRTJTPTO-ZUJMUWTESA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-13-8-9-14-7-6-12-10-11-19(15(12)16(21)20(13)14)17(22)23-18(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3/t12-,13+,14?,15?/m0/s1.
What are the key properties of tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate?
tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate is sourced from PubChem (CID 58135017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).