methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate

C10H17N3O2 — CID 79621255

IUPACmethyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccnc1CN
InChIInChI=1S/C10H17N3O2/c1-10(2,9(14)15-3)7-13-5-4-12-8(13)6-11/h4-5H,6-7,11H2,1-3H3
InChIKeyGYRFDYUMDHBQHR-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.54
Rot. Bonds4

About methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate

methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 79621255) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate
PubChem CID79621255
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccnc1CN
InChIInChI=1S/C10H17N3O2/c1-10(2,9(14)15-3)7-13-5-4-12-8(13)6-11/h4-5H,6-7,11H2,1-3H3
InChIKeyGYRFDYUMDHBQHR-UHFFFAOYSA-N
XLogP0.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate (CID 79621255) is methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1ccnc1CN.
What is the InChIKey of methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is GYRFDYUMDHBQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,9(14)15-3)7-13-5-4-12-8(13)6-11/h4-5H,6-7,11H2,1-3H3.
What are the key properties of methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate?
methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 211.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 79621255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).