3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

C16H24N2O5 — CID 23569422

IUPAC3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESC=CCOC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2=O
InChIInChI=1S/C16H24N2O5/c1-5-6-22-14(20)17-7-11-9-18(10-12(8-17)13(11)19)15(21)23-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3
InChIKeyKKYYMEVUBRZJFU-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.68
Rot. Bonds2

About 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 23569422) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
PubChem CID23569422
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESC=CCOC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2=O
InChIInChI=1S/C16H24N2O5/c1-5-6-22-14(20)17-7-11-9-18(10-12(8-17)13(11)19)15(21)23-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3
InChIKeyKKYYMEVUBRZJFU-UHFFFAOYSA-N
XLogP1.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 23569422) is 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is C=CCOC(=O)N1CC2CN(C(=O)OC(C)(C)C)CC(C1)C2=O.
What is the InChIKey of 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The InChIKey is KKYYMEVUBRZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-6-22-14(20)17-7-11-9-18(10-12(8-17)13(11)19)15(21)23-16(2,3)4/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 23569422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).