tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C14H22N2O4 — CID 67980146

IUPACtert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CCON1C(=O)N2CC1CCC2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-5-8-19-16-10-6-7-11(15(9-10)13(16)18)12(17)20-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyWRWALLSAYLXQCR-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.71
Rot. Bonds4

About tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 67980146) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID67980146
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CCON1C(=O)N2CC1CCC2C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-5-8-19-16-10-6-7-11(15(9-10)13(16)18)12(17)20-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyWRWALLSAYLXQCR-UHFFFAOYSA-N
XLogP1.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 66965674
(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
CID 66965684
benzyl (2R,5S)-7-oxo-6-(2-oxo-2-prop-2-enoxyethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66870233
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 173381575
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 90397787
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 59739754
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
CID 123677137
tert-butyl N-[[4-[[(2S,5R)-3-methyl-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]phenyl]methyl]carbamate
CID 138706498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 67980146) is tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is C=CCON1C(=O)N2CC1CCC2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is WRWALLSAYLXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-8-19-16-10-6-7-11(15(9-10)13(16)18)12(17)20-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 67980146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).