3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

C21H27FN2O3 — CID 6467675

IUPAC3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2O3/c22-17-7-1-14(2-8-17)13-23-9-11-24(12-10-23)20(25)18-15-3-5-16(6-4-15)19(18)21(26)27/h1-2,7-8,15-16,18-19H,3-6,9-13H2,(H,26,27)
InChIKeyBEYAEIJMMUGRIU-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.61
Rot. Bonds4

About 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 6467675) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID6467675
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2O3/c22-17-7-1-14(2-8-17)13-23-9-11-24(12-10-23)20(25)18-15-3-5-16(6-4-15)19(18)21(26)27/h1-2,7-8,15-16,18-19H,3-6,9-13H2,(H,26,27)
InChIKeyBEYAEIJMMUGRIU-UHFFFAOYSA-N
XLogP2.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 6467675) is 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BEYAEIJMMUGRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c22-17-7-1-14(2-8-17)13-23-9-11-24(12-10-23)20(25)18-15-3-5-16(6-4-15)19(18)21(26)27/h1-2,7-8,15-16,18-19H,3-6,9-13H2,(H,26,27).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 6467675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).