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

C22H23N3O3 — CID 124951175

IUPAC2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nnc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
InChIInChI=1S/C22H23N3O3/c1-15-23-24-21(28-15)20-8-4-5-13-25(20)14-16-9-11-17(12-10-16)18-6-2-3-7-19(18)22(26)27/h2-3,6-7,9-12,20H,4-5,8,13-14H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyDGGABLXJYRVKCI-HXUWFJFHSA-N
MW377.44 g/mol
LogP4.47
Rot. Bonds5

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

2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 124951175) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID124951175
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nnc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
InChIInChI=1S/C22H23N3O3/c1-15-23-24-21(28-15)20-8-4-5-13-25(20)14-16-9-11-17(12-10-16)18-6-2-3-7-19(18)22(26)27/h2-3,6-7,9-12,20H,4-5,8,13-14H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyDGGABLXJYRVKCI-HXUWFJFHSA-N
XLogP4.47
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124964684
2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124980083
2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097148
5-[(2S)-1-benzylpiperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 95051321
2-[(2S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 92639894
2-[4-[[3-(cyclohexanecarbonyl)-4-methyl-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740122
2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 124941885
2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid
CID 125008589
2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097069
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 122034240
2-[4-[(3-cyclohexyl-4-methyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid (CID 124951175) is 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid is Cc1nnc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DGGABLXJYRVKCI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-23-24-21(28-15)20-8-4-5-13-25(20)14-16-9-11-17(12-10-16)18-6-2-3-7-19(18)22(26)27/h2-3,6-7,9-12,20H,4-5,8,13-14H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 124951175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).