tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C14H21NO3 — CID 171784366

IUPACtert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCC12C=CC(CC(=O)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-14-7-6-10(8-11(16)9-14)15(14)12(17)18-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyZUJHZKMSRJOHHH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 171784366) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID171784366
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCC12C=CC(CC(=O)C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-14-7-6-10(8-11(16)9-14)15(14)12(17)18-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyZUJHZKMSRJOHHH-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171784277
tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
CID 163951043
tert-butyl 7a-ethyl-4-hydroxy-2,7-dihydro-1aH-naphtho[2,3-b]azirine-1-carboxylate
CID 89400444
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
tert-butyl 2-oxo-7-azaspiro[3.5]non-5-ene-7-carboxylate
CID 170693343
2-O-tert-butyl 5-O-ethyl (5R)-7-oxo-2,6-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 124518587
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646
tert-butyl 4-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]piperidine-1-carboxylate
CID 104954548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 171784366) is tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCC12C=CC(CC(=O)C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is ZUJHZKMSRJOHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-14-7-6-10(8-11(16)9-14)15(14)12(17)18-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 171784366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).