3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid

C22H26N2O4 — CID 97202777

IUPAC3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid
SMILESCCc1nc(C)ccc1OCC(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C22H26N2O4/c1-3-19-20(10-9-15(2)23-19)28-14-21(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)22(26)27/h4,6-7,9-10,12,18H,3,5,8,11,13-14H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyFONHNKRIEFXQLX-SFHVURJKSA-N
MW382.46 g/mol
LogP3.44
Rot. Bonds6

About 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid (PubChem CID 97202777) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid
PubChem CID97202777
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid
SMILESCCc1nc(C)ccc1OCC(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C22H26N2O4/c1-3-19-20(10-9-15(2)23-19)28-14-21(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)22(26)27/h4,6-7,9-10,12,18H,3,5,8,11,13-14H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyFONHNKRIEFXQLX-SFHVURJKSA-N
XLogP3.44
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

1-[3-[benzyl(methyl)amino]piperidin-1-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone
CID 45244535
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(3R)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 99929273
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97187499
3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
CID 125167184
3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
CID 97194543
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
N-benzyl-3-[1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-4-yl]-N-methylpropanamide
CID 42516722

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid (CID 97202777) is 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid is CCc1nc(C)ccc1OCC(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is FONHNKRIEFXQLX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-19-20(10-9-15(2)23-19)28-14-21(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)22(26)27/h4,6-7,9-10,12,18H,3,5,8,11,13-14H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97202777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).