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

C19H23FN2O3 — CID 51398785

IUPAC(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=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)/t12-,13+,16+,17+/m1/s1
InChIKeyAORSIYVJPYPXLO-OQUILHJVSA-N
MW346.40 g/mol
LogP2.22
Rot. Bonds3

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

(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51398785) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51398785
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=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)/t12-,13+,16+,17+/m1/s1
InChIKeyAORSIYVJPYPXLO-OQUILHJVSA-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

Analyze (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-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

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119826971
(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301617
2-adamantyl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 51191557
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-fluorophenyl)piperidin-4-yl]methanone
CID 17152590
(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012756
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110414262
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2S,3S,4R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557519

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51398785) is (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AORSIYVJPYPXLO-OQUILHJVSA-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)/t12-,13+,16+,17+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-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 (1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51398785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).