3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

C18H19N3O3 — CID 97200974

IUPAC3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1ncncc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H19N3O3/c1-12-16(9-19-11-20-12)17(22)21-7-3-6-15(10-21)13-4-2-5-14(8-13)18(23)24/h2,4-5,8-9,11,15H,3,6-7,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyYZAYOJPNWTZEQT-HNNXBMFYSA-N
MW325.37 g/mol
LogP2.50
Rot. Bonds3

About 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97200974) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97200974
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1ncncc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H19N3O3/c1-12-16(9-19-11-20-12)17(22)21-7-3-6-15(10-21)13-4-2-5-14(8-13)18(23)24/h2,4-5,8-9,11,15H,3,6-7,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyYZAYOJPNWTZEQT-HNNXBMFYSA-N
XLogP2.50
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72896375
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
3-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72844387
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
(4-methylpyrimidin-5-yl)-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124553964
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72923298
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97187499

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid (CID 97200974) is 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid is Cc1ncncc1C(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is YZAYOJPNWTZEQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-16(9-19-11-20-12)17(22)21-7-3-6-15(10-21)13-4-2-5-14(8-13)18(23)24/h2,4-5,8-9,11,15H,3,6-7,10H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97200974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).