(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C20H23FN2O3 — CID 98301617

IUPAC(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C20H23FN2O3/c21-15-3-1-2-4-16(15)22-9-11-23(12-10-22)19(24)17-13-5-7-14(8-6-13)18(17)20(25)26/h1-5,7,13-14,17-18H,6,8-12H2,(H,25,26)/t13-,14-,17-,18-/m0/s1
InChIKeyAZILDUUYUIDGLK-USJZOSNVSA-N
MW358.41 g/mol
LogP2.39
Rot. Bonds3

About (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98301617) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98301617
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C20H23FN2O3/c21-15-3-1-2-4-16(15)22-9-11-23(12-10-22)19(24)17-13-5-7-14(8-6-13)18(17)20(25)26/h1-5,7,13-14,17-18H,6,8-12H2,(H,25,26)/t13-,14-,17-,18-/m0/s1
InChIKeyAZILDUUYUIDGLK-USJZOSNVSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398785
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
2-adamantyl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 51191557
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119826971
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-fluorophenyl)piperidin-4-yl]methanone
CID 17152590
3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379093
(2-aminocyclopentyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 64823960
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110414262
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504673

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98301617) is (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is AZILDUUYUIDGLK-USJZOSNVSA-N. The full InChI is InChI=1S/C20H23FN2O3/c21-15-3-1-2-4-16(15)22-9-11-23(12-10-22)19(24)17-13-5-7-14(8-6-13)18(17)20(25)26/h1-5,7,13-14,17-18H,6,8-12H2,(H,25,26)/t13-,14-,17-,18-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98301617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).