8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

C15H22N2O5 — CID 16638515

IUPAC8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESC=CCOC(=O)N1CC2CCC(C1=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O5/c1-5-8-21-13(19)16-9-10-6-7-11(12(16)18)17(10)14(20)22-15(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeySULUWWZOXZRSNO-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.92
Rot. Bonds2

About 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate

8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (PubChem CID 16638515) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
PubChem CID16638515
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
SMILESC=CCOC(=O)N1CC2CCC(C1=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O5/c1-5-8-21-13(19)16-9-10-6-7-11(12(16)18)17(10)14(20)22-15(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeySULUWWZOXZRSNO-UHFFFAOYSA-N
XLogP1.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
CID 10402041
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
CID 84809114
tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 90415957
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate (CID 16638515) is 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is C=CCOC(=O)N1CC2CCC(C1=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
The InChIKey is SULUWWZOXZRSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-5-8-21-13(19)16-9-10-6-7-11(12(16)18)17(10)14(20)22-15(2,3)4/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate?
8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate is sourced from PubChem (CID 16638515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).