tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C14H21NO3 — CID 10538720

IUPACtert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-8-10-6-7-11(9(2)12(8)16)15(10)13(17)18-14(3,4)5/h6-11H,1-5H3/t8-,9+,10-,11+
InChIKeyKWQXZBDDXIVNRH-DTIDVZRVSA-N
MW251.33 g/mol
LogP2.39
Rot. Bonds

About tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 10538720) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID10538720
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-8-10-6-7-11(9(2)12(8)16)15(10)13(17)18-14(3,4)5/h6-11H,1-5H3/t8-,9+,10-,11+
InChIKeyKWQXZBDDXIVNRH-DTIDVZRVSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.39
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 (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 10538720) is tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is C[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is KWQXZBDDXIVNRH-DTIDVZRVSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-10-6-7-11(9(2)12(8)16)15(10)13(17)18-14(3,4)5/h6-11H,1-5H3/t8-,9+,10-,11+.
What are the key properties of tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 10538720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).