1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid

C20H25FN2O3 — CID 66996216

IUPAC1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C20H25FN2O3/c21-16-3-1-13(2-4-16)15-11-17-5-6-18(12-15)23(17)20(26)22-9-7-14(8-10-22)19(24)25/h1-4,14-15,17-18H,5-12H2,(H,24,25)
InChIKeyRJCVTZZPFJCCAI-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.45
Rot. Bonds2

About 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid

1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid (PubChem CID 66996216) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid
PubChem CID66996216
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C20H25FN2O3/c21-16-3-1-13(2-4-16)15-11-17-5-6-18(12-15)23(17)20(26)22-9-7-14(8-10-22)19(24)25/h1-4,14-15,17-18H,5-12H2,(H,24,25)
InChIKeyRJCVTZZPFJCCAI-UHFFFAOYSA-N
XLogP3.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
CID 58503459
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 58503461
[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 58503463
1-[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid
CID 58503470
methyl 1-[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylate
CID 58503478
[(1R,5S)-3-(2,6-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
CID 58503482
[(1S,5R)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
CID 58503493
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 58503496
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58503501
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 58503503
[(1R,5S)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
CID 58503507
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 58503517

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid (CID 66996216) is 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2C3CCC2CC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is RJCVTZZPFJCCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c21-16-3-1-13(2-4-16)15-11-17-5-6-18(12-15)23(17)20(26)22-9-7-14(8-10-22)19(24)25/h1-4,14-15,17-18H,5-12H2,(H,24,25).
What are the key properties of 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid?
1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 360.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66996216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).