3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H23N3O4 — CID 3314011

IUPAC3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C22H23N3O4/c26-21(17-15-6-7-16(12-15)18(17)22(27)28)25-10-8-14(9-11-25)20-24-23-19(29-20)13-4-2-1-3-5-13/h1-7,14-18H,8-12H2,(H,27,28)
InChIKeyIJVAORJDTMAPJK-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.97
Rot. Bonds4

About 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3314011) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3314011
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C22H23N3O4/c26-21(17-15-6-7-16(12-15)18(17)22(27)28)25-10-8-14(9-11-25)20-24-23-19(29-20)13-4-2-1-3-5-13/h1-7,14-18H,8-12H2,(H,27,28)
InChIKeyIJVAORJDTMAPJK-UHFFFAOYSA-N
XLogP2.97
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 75615733
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3813177
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(2R,3S)-3-(4-hydroxypiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091475
2-cyclopentyl-5-phenyl-1,3,4-oxadiazole
CID 83382259
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
cyclohexyl-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 92897675
2-phenyl-5-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1,3,4-oxadiazole
CID 75615908
phenyl-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 92897703
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 59594508
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3314011) is 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IJVAORJDTMAPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(17-15-6-7-16(12-15)18(17)22(27)28)25-10-8-14(9-11-25)20-24-23-19(29-20)13-4-2-1-3-5-13/h1-7,14-18H,8-12H2,(H,27,28).
What are the key properties of 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3314011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).