3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid

C17H21N3O2 — CID 97205716

IUPAC3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1[nH]cnc1CN1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H21N3O2/c1-12-16(19-11-18-12)10-20-7-3-6-15(9-20)13-4-2-5-14(8-13)17(21)22/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyIKHHMJISINXIJG-HNNXBMFYSA-N
MW299.37 g/mol
LogP2.80
Rot. Bonds4

About 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97205716) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97205716
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1[nH]cnc1CN1CCC[C@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H21N3O2/c1-12-16(19-11-18-12)10-20-7-3-6-15(9-20)13-4-2-5-14(8-13)17(21)22/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyIKHHMJISINXIJG-HNNXBMFYSA-N
XLogP2.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

N-methyl-4-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]pyridin-2-amine
CID 125012536
3-[(3S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97187032
3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675
2-[5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119062506
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 50973299
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid (CID 97205716) is 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid is Cc1[nH]cnc1CN1CCC[C@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is IKHHMJISINXIJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-16(19-11-18-12)10-20-7-3-6-15(9-20)13-4-2-5-14(8-13)17(21)22/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97205716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).