9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

C8H12F2N2O2 — CID 137480427

IUPAC9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CNCC(C1)C2(F)F
InChIInChI=1S/C8H12F2N2O2/c9-8(10)5-1-11-2-6(8)4-12(3-5)7(13)14/h5-6,11H,1-4H2,(H,13,14)
InChIKeyLYHJALDDXKUKTA-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.45
Rot. Bonds

About 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 137480427) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID137480427
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Name9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)N1CC2CNCC(C1)C2(F)F
InChIInChI=1S/C8H12F2N2O2/c9-8(10)5-1-11-2-6(8)4-12(3-5)7(13)14/h5-6,11H,1-4H2,(H,13,14)
InChIKeyLYHJALDDXKUKTA-UHFFFAOYSA-N
XLogP0.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154388171
3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 89456871
6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid
CID 156592385
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
(1S,5R)-9,9-difluoro-3-oxa-7-azabicyclo[3.3.1]nonane
CID 55279054
(1S,5S)-9,9-difluoro-3-oxa-7-azabicyclo[3.3.1]nonane
CID 124660379
2-chloro-2-methylpropane;9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 162147386
3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylic acid
CID 141284351
(3R,4R)-3,4-diaminopyrrolidine-1-carboxylic acid
CID 134211031
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054
3-[(3S)-piperidin-3-yl]azetidine-1-carboxylic acid
CID 134211094

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 137480427) is 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)N1CC2CNCC(C1)C2(F)F.
What is the InChIKey of 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is LYHJALDDXKUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O2/c9-8(10)5-1-11-2-6(8)4-12(3-5)7(13)14/h5-6,11H,1-4H2,(H,13,14).
What are the key properties of 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 137480427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).