(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H23FN2O3 — CID 11922591

IUPAC(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H23FN2O3/c21-16-3-1-2-13(10-16)12-22-6-8-23(9-7-22)19(24)17-14-4-5-15(11-14)18(17)20(25)26/h1-5,10,14-15,17-18H,6-9,11-12H2,(H,25,26)/t14-,15+,17-,18+/m1/s1
InChIKeyZYNHHNSCGDFQLP-ATLSCFEFSA-N
MW358.41 g/mol
LogP1.99
Rot. Bonds4

About (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11922591) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11922591
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H23FN2O3/c21-16-3-1-2-13(10-16)12-22-6-8-23(9-7-22)19(24)17-14-4-5-15(11-14)18(17)20(25)26/h1-5,10,14-15,17-18H,6-9,11-12H2,(H,25,26)/t14-,15+,17-,18+/m1/s1
InChIKeyZYNHHNSCGDFQLP-ATLSCFEFSA-N
XLogP1.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 155937921
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11922591) is (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N2CCN(Cc3cccc(F)c3)CC2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZYNHHNSCGDFQLP-ATLSCFEFSA-N. The full InChI is InChI=1S/C20H23FN2O3/c21-16-3-1-2-13(10-16)12-22-6-8-23(9-7-22)19(24)17-14-4-5-15(11-14)18(17)20(25)26/h1-5,10,14-15,17-18H,6-9,11-12H2,(H,25,26)/t14-,15+,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 358.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11922591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).