tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate

C12H20F2N2O2 — CID 175125029

IUPACtert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CNCC1C(F)NC2F
InChIInChI=1S/C12H20F2N2O2/c1-12(2,3)18-11(17)8-6-4-15-5-7(8)10(14)16-9(6)13/h6-10,15-16H,4-5H2,1-3H3
InChIKeyWQAWYVNYDMFABR-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.97
Rot. Bonds1

About tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 175125029) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID175125029
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Nametert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CNCC1C(F)NC2F
InChIInChI=1S/C12H20F2N2O2/c1-12(2,3)18-11(17)8-6-4-15-5-7(8)10(14)16-9(6)13/h6-10,15-16H,4-5H2,1-3H3
InChIKeyWQAWYVNYDMFABR-UHFFFAOYSA-N
XLogP0.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 175125029) is tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)C1C2CNCC1C(F)NC2F.
What is the InChIKey of tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WQAWYVNYDMFABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-12(2,3)18-11(17)8-6-4-15-5-7(8)10(14)16-9(6)13/h6-10,15-16H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-difluoro-3,7-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 175125029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).