3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid

C20H24N2O3 — CID 178098802

IUPAC3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C3CC34CCCCC4)n(CC3CCO3)c2c1
InChIInChI=1S/C20H24N2O3/c23-19(24)13-4-5-16-17(10-13)22(12-14-6-9-25-14)18(21-16)15-11-20(15)7-2-1-3-8-20/h4-5,10,14-15H,1-3,6-9,11-12H2,(H,23,24)
InChIKeyBAMKMMQLWRSLOM-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.96
Rot. Bonds4

About 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid

3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 178098802) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID178098802
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C3CC34CCCCC4)n(CC3CCO3)c2c1
InChIInChI=1S/C20H24N2O3/c23-19(24)13-4-5-16-17(10-13)22(12-14-6-9-25-14)18(21-16)15-11-20(15)7-2-1-3-8-20/h4-5,10,14-15H,1-3,6-9,11-12H2,(H,23,24)
InChIKeyBAMKMMQLWRSLOM-UHFFFAOYSA-N
XLogP3.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 151046030
2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]spiro[2.5]octan-2-yl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 178098806
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400
1-(oxetan-2-ylmethyl)indazole-5-carboxylic acid
CID 155191752
2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601715

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid (CID 178098802) is 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(C3CC34CCCCC4)n(CC3CCO3)c2c1.
What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is BAMKMMQLWRSLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(24)13-4-5-16-17(10-13)22(12-14-6-9-25-14)18(21-16)15-11-20(15)7-2-1-3-8-20/h4-5,10,14-15H,1-3,6-9,11-12H2,(H,23,24).
What are the key properties of 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid?
3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-2-ylmethyl)-2-spiro[2.5]octan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 178098802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).