methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate

C9H15N3O2 — CID 62761936

IUPACmethyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-9(2,8(13)14-3)12-5-7-4-10-6-11-7/h4,6,12H,5H2,1-3H3,(H,10,11)
InChIKeyISZJHNWJPVDQJE-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.45
Rot. Bonds4

About methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate

methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate (PubChem CID 62761936) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
PubChem CID62761936
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-9(2,8(13)14-3)12-5-7-4-10-6-11-7/h4,6,12H,5H2,1-3H3,(H,10,11)
InChIKeyISZJHNWJPVDQJE-UHFFFAOYSA-N
XLogP0.45
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22855169
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821309
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
methyl 4-(1H-imidazol-5-ylmethylamino)butanoate
CID 62763202
N-[2-(1H-imidazol-5-ylmethylamino)ethyl]-2,2-dimethylpropanamide
CID 115615526
tert-butyl N-[2-cyclopropyl-2-(1H-imidazol-5-ylmethylamino)propyl]carbamate
CID 103740239
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
CID 25128925
2-(aminomethyl)-N-(1H-imidazol-5-ylmethyl)-4,4-dimethylpentanamide
CID 107472326
N-(1H-imidazol-5-ylmethyl)-2-methylpent-2-enamide
CID 77075633
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761601
N-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate?
The IUPAC name of methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate (CID 62761936) is methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate?
The canonical SMILES for methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate is COC(=O)C(C)(C)NCc1cnc[nH]1.
What is the InChIKey of methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate?
The InChIKey is ISZJHNWJPVDQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,8(13)14-3)12-5-7-4-10-6-11-7/h4,6,12H,5H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate?
methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate has a molecular weight of 197.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate is sourced from PubChem (CID 62761936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).