7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C17H21N3O4 — CID 170650546

IUPAC7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCN1CCC(Oc2cc(C(=O)O)cc3c2ncn3C[C@@H]2CCO2)C1
InChIInChI=1S/C17H21N3O4/c1-19-4-2-13(8-19)24-15-7-11(17(21)22)6-14-16(15)18-10-20(14)9-12-3-5-23-12/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,21,22)/t12-,13?/m0/s1
InChIKeyQWFMFBBZDARVCM-UEWDXFNNSA-N
MW331.37 g/mol
LogP1.61
Rot. Bonds5

About 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170650546) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID170650546
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCN1CCC(Oc2cc(C(=O)O)cc3c2ncn3C[C@@H]2CCO2)C1
InChIInChI=1S/C17H21N3O4/c1-19-4-2-13(8-19)24-15-7-11(17(21)22)6-14-16(15)18-10-20(14)9-12-3-5-23-12/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,21,22)/t12-,13?/m0/s1
InChIKeyQWFMFBBZDARVCM-UEWDXFNNSA-N
XLogP1.61
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

3-((6-((3,5-Dimethylpyridin-2-yl)oxy)-1-methyl-1H-benzo[d]imidazol-2-yl)methoxy)benzoic acid
CID 46908905
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552744
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552745
1-(2,5-dimethoxyphenyl)-1H-benzimidazole-5-carboxylic acid
CID 3239142
[(8S)-2,3-dimethyl-8-(2-methylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 15602802
3-[[6-(2,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115277
3-[[6-(3-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115278
3-[[1-Methyl-6-(4-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 25115507
3-[[6-[(5,6-Dimethyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908814
3-[[6-[(5-Fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908818
3-[[6-[(3-Fluoro-5-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908904
3-[[6-[(2-Methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46909007

Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170650546) is 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CN1CCC(Oc2cc(C(=O)O)cc3c2ncn3C[C@@H]2CCO2)C1.
What is the InChIKey of 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QWFMFBBZDARVCM-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19-4-2-13(8-19)24-15-7-11(17(21)22)6-14-16(15)18-10-20(14)9-12-3-5-23-12/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,21,22)/t12-,13?/m0/s1.
What are the key properties of 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170650546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).