methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate

C12H15N3O2 — CID 116880480

IUPACmethyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate
SMILESCOC(=O)C(C)(C)c1ncc(-c2cc[nH]c2)[nH]1
InChIInChI=1S/C12H15N3O2/c1-12(2,11(16)17-3)10-14-7-9(15-10)8-4-5-13-6-8/h4-7,13H,1-3H3,(H,14,15)
InChIKeyVNYSUCHBUFNRRU-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.86
Rot. Bonds3

About methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate

methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate (PubChem CID 116880480) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate
PubChem CID116880480
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate
SMILESCOC(=O)C(C)(C)c1ncc(-c2cc[nH]c2)[nH]1
InChIInChI=1S/C12H15N3O2/c1-12(2,11(16)17-3)10-14-7-9(15-10)8-4-5-13-6-8/h4-7,13H,1-3H3,(H,14,15)
InChIKeyVNYSUCHBUFNRRU-UHFFFAOYSA-N
XLogP1.86
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate (CID 116880480) is methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate is COC(=O)C(C)(C)c1ncc(-c2cc[nH]c2)[nH]1.
What is the InChIKey of methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate?
The InChIKey is VNYSUCHBUFNRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,11(16)17-3)10-14-7-9(15-10)8-4-5-13-6-8/h4-7,13H,1-3H3,(H,14,15).
What are the key properties of methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate?
methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate has a molecular weight of 233.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate is sourced from PubChem (CID 116880480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).