methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate

C11H12N2O3 — CID 115357702

IUPACmethyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c([C@H](C)O)nc12
InChIInChI=1S/C11H12N2O3/c1-6(14)10-12-8-5-3-4-7(9(8)13-10)11(15)16-2/h3-6,14H,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyHKFIOMOHYCICMD-LURJTMIESA-N
MW220.23 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate

methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate (PubChem CID 115357702) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
PubChem CID115357702
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c([C@H](C)O)nc12
InChIInChI=1S/C11H12N2O3/c1-6(14)10-12-8-5-3-4-7(9(8)13-10)11(15)16-2/h3-6,14H,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyHKFIOMOHYCICMD-LURJTMIESA-N
XLogP1.40
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate
CID 58101731
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate
CID 113293378

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate (CID 115357702) is methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c([C@H](C)O)nc12.
What is the InChIKey of methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is HKFIOMOHYCICMD-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N2O3/c1-6(14)10-12-8-5-3-4-7(9(8)13-10)11(15)16-2/h3-6,14H,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 115357702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).