3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

C17H21N3O2 — CID 124965532

IUPAC3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1cn(C)c([C@@H]2CCCN2Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H21N3O2/c1-12-10-19(2)16(18-12)15-7-4-8-20(15)11-13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyIFLMPXCQVHUPOV-HNNXBMFYSA-N
MW299.37 g/mol
LogP2.76
Rot. Bonds4

About 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 124965532) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID124965532
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1cn(C)c([C@@H]2CCCN2Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H21N3O2/c1-12-10-19(2)16(18-12)15-7-4-8-20(15)11-13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyIFLMPXCQVHUPOV-HNNXBMFYSA-N
XLogP2.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 125002714
2-[4-[[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 110104492
3-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122029033
6-[[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]-1H-indole
CID 110104329
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-1,4-dimethylimidazole
CID 124958367
3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 122034240
2-[2-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125000713
3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 110103100
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
N-methyl-3-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 128971093
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 124965532) is 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is Cc1cn(C)c([C@@H]2CCCN2Cc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is IFLMPXCQVHUPOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-10-19(2)16(18-12)15-7-4-8-20(15)11-13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 124965532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).