methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate

C14H16N2O3 — CID 116930258

IUPACmethyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc3nc(C)[nH]c3c2)COC1
InChIInChI=1S/C14H16N2O3/c1-9-15-11-4-3-10(5-12(11)16-9)6-14(7-19-8-14)13(17)18-2/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyQLWUUZSLXLHLPZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.60
Rot. Bonds3

About methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate

methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate (PubChem CID 116930258) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate
PubChem CID116930258
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccc3nc(C)[nH]c3c2)COC1
InChIInChI=1S/C14H16N2O3/c1-9-15-11-4-3-10(5-12(11)16-9)6-14(7-19-8-14)13(17)18-2/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyQLWUUZSLXLHLPZ-UHFFFAOYSA-N
XLogP1.60
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate with MolForge

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Related Compounds

3-(hydroxymethyl)-N-(2-methyl-3H-benzimidazol-5-yl)oxetane-3-carboxamide
CID 115185226
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
1-(hydroxymethyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182270
1-cyclohexyl-3-[(2-methyl-3H-benzimidazol-5-yl)methyl]urea
CID 110775448
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
N-(2-methoxy-5-methylphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 110772643
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
methyl 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]acetate
CID 115233172
methyl 2-amino-5-(2-methyl-3H-benzimidazol-5-yl)pentanoate
CID 116851631
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871956
[1-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclobutyl]methanamine
CID 116929339

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate (CID 116930258) is methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate is COC(=O)C1(Cc2ccc3nc(C)[nH]c3c2)COC1.
What is the InChIKey of methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate?
The InChIKey is QLWUUZSLXLHLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-15-11-4-3-10(5-12(11)16-9)6-14(7-19-8-14)13(17)18-2/h3-5H,6-8H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate?
methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116930258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).