tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H23NO6 — CID 134961955

IUPACtert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C(=O)CC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H23NO6/c1-5-22-14(20)12(19)6-11(18)13-9-7-17(8-10(9)13)15(21)23-16(2,3)4/h9-10,13H,5-8H2,1-4H3/t9-,10+,13?
InChIKeyOOKBIJSANMEZPA-HWYHXSKPSA-N
MW325.36 g/mol
LogP1.19
Rot. Bonds5

About tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134961955) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134961955
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nametert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C(=O)CC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C16H23NO6/c1-5-22-14(20)12(19)6-11(18)13-9-7-17(8-10(9)13)15(21)23-16(2,3)4/h9-10,13H,5-8H2,1-4H3/t9-,10+,13?
InChIKeyOOKBIJSANMEZPA-HWYHXSKPSA-N
XLogP1.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134961955) is tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)C(=O)CC(=O)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OOKBIJSANMEZPA-HWYHXSKPSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-22-14(20)12(19)6-11(18)13-9-7-17(8-10(9)13)15(21)23-16(2,3)4/h9-10,13H,5-8H2,1-4H3/t9-,10+,13?.
What are the key properties of tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(4-ethoxy-3,4-dioxobutanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134961955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).