5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid

C17H17ClFN3O5 — CID 71783612

IUPAC5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid
SMILESFc1cccc(Cl)c1CN1CC(c2nc(C3CC3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H15ClFN3O.C2H2O4/c16-12-2-1-3-13(17)11(12)8-20-6-10(7-20)15-18-14(19-21-15)9-4-5-9;3-1(4)2(5)6/h1-3,9-10H,4-8H2;(H,3,4)(H,5,6)
InChIKeyHEODBSOFBATLIF-UHFFFAOYSA-N
MW397.79 g/mol
LogP2.49
Rot. Bonds4

About 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid

5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid (PubChem CID 71783612) has the molecular formula C17H17ClFN3O5 and a molecular weight of 397.79 g/mol. Its IUPAC name is 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid
PubChem CID71783612
Molecular FormulaC17H17ClFN3O5
Molecular Weight397.79 g/mol
Exact Mass397.08
IUPAC Name5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid
SMILESFc1cccc(Cl)c1CN1CC(c2nc(C3CC3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H15ClFN3O.C2H2O4/c16-12-2-1-3-13(17)11(12)8-20-6-10(7-20)15-18-14(19-21-15)9-4-5-9;3-1(4)2(5)6/h1-3,9-10H,4-8H2;(H,3,4)(H,5,6)
InChIKeyHEODBSOFBATLIF-UHFFFAOYSA-N
XLogP2.49
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]acetic acid
CID 56766304
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
(2S,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholine
CID 757782
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417108
(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97316136
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-difluorophenyl)methanone
CID 121092577
1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311302
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid (CID 71783612) is 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid is Fc1cccc(Cl)c1CN1CC(c2nc(C3CC3)no2)C1.O=C(O)C(=O)O.
What is the InChIKey of 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid?
The InChIKey is HEODBSOFBATLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O.C2H2O4/c16-12-2-1-3-13(17)11(12)8-20-6-10(7-20)15-18-14(19-21-15)9-4-5-9;3-1(4)2(5)6/h1-3,9-10H,4-8H2;(H,3,4)(H,5,6).
What are the key properties of 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid?
5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid has a molecular weight of 397.79 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71783612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).