(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid

C9H12FNO3 — CID 141489038

IUPAC(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1C[C@H]2CC[C@@H]1N(C(=O)O)[C@@H]2CF
InChIInChI=1S/C9H12FNO3/c10-4-7-5-1-2-6(8(12)3-5)11(7)9(13)14/h5-7H,1-4H2,(H,13,14)/t5-,6+,7-/m1/s1
InChIKeyDGXRPYKRYRAXGR-DSYKOEDSSA-N
MW201.20 g/mol
LogP1.06
Rot. Bonds1

About (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid

(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 141489038) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID141489038
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Name(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C1C[C@H]2CC[C@@H]1N(C(=O)O)[C@@H]2CF
InChIInChI=1S/C9H12FNO3/c10-4-7-5-1-2-6(8(12)3-5)11(7)9(13)14/h5-7H,1-4H2,(H,13,14)/t5-,6+,7-/m1/s1
InChIKeyDGXRPYKRYRAXGR-DSYKOEDSSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

Tert-butyl 3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118939816
tert-butyl (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118939817
tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772773
tert-butyl (1S,3S,4R,6R)-3-acetyl-6-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772781
tert-butyl (1S,3S,4R)-3-acetyl-6,6-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772782
tert-butyl (1S,3S,4S)-3-acetyl-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772787
5-Oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 18388614
Methyl 6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 45120213
6-Oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 117631660
(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 118939820
Tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 131746629
tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 155772775

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 141489038) is (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid is O=C1C[C@H]2CC[C@@H]1N(C(=O)O)[C@@H]2CF.
What is the InChIKey of (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DGXRPYKRYRAXGR-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H12FNO3/c10-4-7-5-1-2-6(8(12)3-5)11(7)9(13)14/h5-7H,1-4H2,(H,13,14)/t5-,6+,7-/m1/s1.
What are the key properties of (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
(1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-(fluoromethyl)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 141489038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).