8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid

C12H17F2NO3 — CID 167729399

IUPAC8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid
SMILESCC(=O)N1CC2CCCCC(C(=O)O)(C1)C2(F)F
InChIInChI=1S/C12H17F2NO3/c1-8(16)15-6-9-4-2-3-5-11(7-15,10(17)18)12(9,13)14/h9H,2-7H2,1H3,(H,17,18)
InChIKeyUCNPQFLMPDYIFA-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.75
Rot. Bonds1

About 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid

8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid (PubChem CID 167729399) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid.

Molecular Properties

Compound Name8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid
PubChem CID167729399
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid
SMILESCC(=O)N1CC2CCCCC(C(=O)O)(C1)C2(F)F
InChIInChI=1S/C12H17F2NO3/c1-8(16)15-6-9-4-2-3-5-11(7-15,10(17)18)12(9,13)14/h9H,2-7H2,1H3,(H,17,18)
InChIKeyUCNPQFLMPDYIFA-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
CID 172577727
1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride
CID 172577537
1-(9-azatricyclo[5.3.0.01,4]decan-9-yl)ethanone
CID 163688381
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
1-(1-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 19981685
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
CID 167716634
(3aS,6aR)-2-(1-methylcyclopentanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682511
[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-cyclohexylmethanone
CID 156753896
2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid
CID 58130207
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683588

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid?
The IUPAC name of 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid (CID 167729399) is 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid.
What is the SMILES notation for 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid?
The canonical SMILES for 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid is CC(=O)N1CC2CCCCC(C(=O)O)(C1)C2(F)F.
What is the InChIKey of 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid?
The InChIKey is UCNPQFLMPDYIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-8(16)15-6-9-4-2-3-5-11(7-15,10(17)18)12(9,13)14/h9H,2-7H2,1H3,(H,17,18).
What are the key properties of 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid?
8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid is sourced from PubChem (CID 167729399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).