methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate

C15H18N2O3 — CID 175810663

IUPACmethyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(CC3CCCCO3)c2c1
InChIInChI=1S/C15H18N2O3/c1-19-15(18)11-5-6-13-14(8-11)17(10-16-13)9-12-4-2-3-7-20-12/h5-6,8,10,12H,2-4,7,9H2,1H3
InChIKeyZJTMWQZBVKRAEP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175810663) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID175810663
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(CC3CCCCO3)c2c1
InChIInChI=1S/C15H18N2O3/c1-19-15(18)11-5-6-13-14(8-11)17(10-16-13)9-12-4-2-3-7-20-12/h5-6,8,10,12H,2-4,7,9H2,1H3
InChIKeyZJTMWQZBVKRAEP-UHFFFAOYSA-N
XLogP2.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856893
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
1-(oxan-2-ylmethyl)benzimidazol-5-amine
CID 62506253
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-sulfanylidene-1H-benzimidazole-5-carboxylate
CID 156856886

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175810663) is methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2ncn(CC3CCCCO3)c2c1.
What is the InChIKey of methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is ZJTMWQZBVKRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-19-15(18)11-5-6-13-14(8-11)17(10-16-13)9-12-4-2-3-7-20-12/h5-6,8,10,12H,2-4,7,9H2,1H3.
What are the key properties of methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175810663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).