methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate

C12H14N2O3 — CID 21334357

IUPACmethyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate
SMILESCOC(=O)CC(O)c1cccc2[nH]c(C)nc12
InChIInChI=1S/C12H14N2O3/c1-7-13-9-5-3-4-8(12(9)14-7)10(15)6-11(16)17-2/h3-5,10,15H,6H2,1-2H3,(H,13,14)
InChIKeyQOBKZYZKTOMMGY-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate

methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate (PubChem CID 21334357) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate
PubChem CID21334357
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate
SMILESCOC(=O)CC(O)c1cccc2[nH]c(C)nc12
InChIInChI=1S/C12H14N2O3/c1-7-13-9-5-3-4-8(12(9)14-7)10(15)6-11(16)17-2/h3-5,10,15H,6H2,1-2H3,(H,13,14)
InChIKeyQOBKZYZKTOMMGY-UHFFFAOYSA-N
XLogP1.47
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate?
The IUPAC name of methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate (CID 21334357) is methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate?
The canonical SMILES for methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate is COC(=O)CC(O)c1cccc2[nH]c(C)nc12.
What is the InChIKey of methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate?
The InChIKey is QOBKZYZKTOMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-13-9-5-3-4-8(12(9)14-7)10(15)6-11(16)17-2/h3-5,10,15H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate?
methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate has a molecular weight of 234.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(2-methyl-1H-benzimidazol-4-yl)propanoate is sourced from PubChem (CID 21334357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).