2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid

C21H23N3O4 — CID 124999167

IUPAC2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1nnc([C@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)o1
InChIInChI=1S/C21H23N3O4/c1-14-22-23-20(27-14)21(2)10-5-11-24(13-21)12-15-8-9-18(28-15)16-6-3-4-7-17(16)19(25)26/h3-4,6-9H,5,10-13H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyRNBQORJXQCTQMO-OAQYLSRUSA-N
MW381.43 g/mol
LogP3.89
Rot. Bonds5

About 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid

2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 124999167) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID124999167
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1nnc([C@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)o1
InChIInChI=1S/C21H23N3O4/c1-14-22-23-20(27-14)21(2)10-5-11-24(13-21)12-15-8-9-18(28-15)16-6-3-4-7-17(16)19(25)26/h3-4,6-9H,5,10-13H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyRNBQORJXQCTQMO-OAQYLSRUSA-N
XLogP3.89
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[(2S)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]furan-2-yl]benzoic acid
CID 124969662
2-[5-[[2-(dimethylcarbamoyl)-2-methylmorpholin-4-yl]methyl]furan-2-yl]benzoic acid
CID 110097035
2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 125016959
2-[5-(1-methylcyclopentyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444364
2-[5-[[3-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097051
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046247
2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097069
3-amino-1-[[5-(2-cyanophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56719656
2-[5-(2-aminoethyl)furan-2-yl]benzoic acid
CID 170888008
2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
CID 125014660
2-[5-[[2-(6-methyl-4-oxo-1H-pyridin-2-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097081
2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 124952501

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid (CID 124999167) is 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid is Cc1nnc([C@]2(C)CCCN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)o1.
What is the InChIKey of 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is RNBQORJXQCTQMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-22-23-20(27-14)21(2)10-5-11-24(13-21)12-15-8-9-18(28-15)16-6-3-4-7-17(16)19(25)26/h3-4,6-9H,5,10-13H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid?
2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3R)-3-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124999167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).