3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H23FN2O3 — CID 3561982

IUPAC3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H23FN2O3/c20-14-3-1-2-4-15(14)21-7-9-22(10-8-21)18(23)16-12-5-6-13(11-12)17(16)19(24)25/h1-4,12-13,16-17H,5-11H2,(H,24,25)
InChIKeyAORSIYVJPYPXLO-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.22
Rot. Bonds3

About 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3561982) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3561982
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H23FN2O3/c20-14-3-1-2-4-15(14)21-7-9-22(10-8-21)18(23)16-12-5-6-13(11-12)17(16)19(24)25/h1-4,12-13,16-17H,5-11H2,(H,24,25)
InChIKeyAORSIYVJPYPXLO-UHFFFAOYSA-N
XLogP2.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{[4-(Acetylamino)anilino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883143
3-(Phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883110
2-[(2,5-Difluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-3-carboxylic acid
CID 2932478
3-[(2,5-Difluorophenyl)carbamoyl]-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2933449
2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic Acid
CID 2933094
2-[(4-Phenylpiperazin-1-yl)carbonyl]cyclohexanecarboxylic acid
CID 2933500
2-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}cyclohexanecarboxylic acid
CID 2886463
3-{[4-(4-Fluorophenyl)piperazin-1-yl]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887346
(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 25752095
3-{[4-(2-Chlorophenyl)piperazin-1-yl]carbonyl}-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2970398
3-[N-(2-carboxyethyl)-N-phenylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133167
3-[(4-Phenylpiperazin-1-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3842224

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 3561982) is 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AORSIYVJPYPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-14-3-1-2-4-15(14)21-7-9-22(10-8-21)18(23)16-12-5-6-13(11-12)17(16)19(24)25/h1-4,12-13,16-17H,5-11H2,(H,24,25).
What are the key properties of 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3561982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).