methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate

C17H21N3O4 — CID 66696224

IUPACmethyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate
SMILESCOCc1cc(-n2ccnc2C2CCOC2)c(N)cc1C(=O)OC
InChIInChI=1S/C17H21N3O4/c1-22-9-12-7-15(14(18)8-13(12)17(21)23-2)20-5-4-19-16(20)11-3-6-24-10-11/h4-5,7-8,11H,3,6,9-10,18H2,1-2H3
InChIKeyWKBNBYWWWZPUOL-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.89
Rot. Bonds5

About methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate

methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate (PubChem CID 66696224) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate
PubChem CID66696224
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate
SMILESCOCc1cc(-n2ccnc2C2CCOC2)c(N)cc1C(=O)OC
InChIInChI=1S/C17H21N3O4/c1-22-9-12-7-15(14(18)8-13(12)17(21)23-2)20-5-4-19-16(20)11-3-6-24-10-11/h4-5,7-8,11H,3,6,9-10,18H2,1-2H3
InChIKeyWKBNBYWWWZPUOL-UHFFFAOYSA-N
XLogP1.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate?
The IUPAC name of methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate (CID 66696224) is methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate.
What is the SMILES notation for methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate?
The canonical SMILES for methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate is COCc1cc(-n2ccnc2C2CCOC2)c(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate?
The InChIKey is WKBNBYWWWZPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-22-9-12-7-15(14(18)8-13(12)17(21)23-2)20-5-4-19-16(20)11-3-6-24-10-11/h4-5,7-8,11H,3,6,9-10,18H2,1-2H3.
What are the key properties of methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate?
methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate has a molecular weight of 331.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(methoxymethyl)-4-[2-(oxolan-3-yl)imidazol-1-yl]benzoate is sourced from PubChem (CID 66696224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).