methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate

C9H15N3O2 — CID 165473447

IUPACmethyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccnc1N
InChIInChI=1S/C9H15N3O2/c1-9(2,7(13)14-3)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3,(H2,10,11)
InChIKeyYKMLRGUXFRILCS-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.66
Rot. Bonds3

About methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate

methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate (PubChem CID 165473447) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate
PubChem CID165473447
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1ccnc1N
InChIInChI=1S/C9H15N3O2/c1-9(2,7(13)14-3)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3,(H2,10,11)
InChIKeyYKMLRGUXFRILCS-UHFFFAOYSA-N
XLogP0.66
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(aminomethyl)imidazol-1-yl]-2,2-dimethylpropanoate
CID 79621255
1-(2-aminoimidazol-1-yl)-2-methylpropan-2-ol
CID 165463249
2-(2-aminoimidazol-1-yl)-N-tert-butylacetamide
CID 165483273
methyl 2,2-dimethyl-3-(5-methyl-2-oxopyrimidin-1-yl)propanoate
CID 79629769
methyl 2,2-dimethyl-3-(2-oxo-1-pyridinyl)propanoate
CID 79629550
methyl 2-amino-3-(2-cyclopropylimidazol-1-yl)-2-methylpropanoate
CID 165490276
methyl 3-(3-amino-5-bromo-4-oxo-1-pyridinyl)-2,2-dimethylpropanoate
CID 103961853
methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 79622717
1-pentylimidazol-2-amine
CID 61354351
methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate
CID 102912141
methyl 3-[2-[1-(ethylamino)ethyl]pyrrol-1-yl]-2,2-dimethylpropanoate
CID 79619831
methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate
CID 103427749

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate (CID 165473447) is methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1ccnc1N.
What is the InChIKey of methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate?
The InChIKey is YKMLRGUXFRILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,7(13)14-3)6-12-5-4-11-8(12)10/h4-5H,6H2,1-3H3,(H2,10,11).
What are the key properties of methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate?
methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate has a molecular weight of 197.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminoimidazol-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 165473447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).