methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate

C9H15N3O2 — CID 18934649

IUPACmethyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(N)C(C)C)[nH]1
InChIInChI=1S/C9H15N3O2/c1-5(2)7(10)8-11-4-6(12-8)9(13)14-3/h4-5,7H,10H2,1-3H3,(H,11,12)
InChIKeyQYOVRCYCCVTMLW-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate

methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate (PubChem CID 18934649) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
PubChem CID18934649
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(N)C(C)C)[nH]1
InChIInChI=1S/C9H15N3O2/c1-5(2)7(10)8-11-4-6(12-8)9(13)14-3/h4-5,7H,10H2,1-3H3,(H,11,12)
InChIKeyQYOVRCYCCVTMLW-UHFFFAOYSA-N
XLogP0.85
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2S)-butan-2-yl]-1H-imidazole-5-carboxylate
CID 54051746
methyl 2-(1-methoxypropyl)-1H-imidazole-5-carboxylate
CID 116730510
2-(1-aminoethyl)-1H-imidazole-5-carboxylic acid
CID 105430229
1-(5-bromo-1H-imidazol-2-yl)-2-methylpropan-1-amine
CID 18934579
methyl 2-(propoxymethyl)-1H-imidazole-5-carboxylate
CID 62250995
methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
CID 63891750
methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65137557
methyl 2-(5-bromo-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 91048260
methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 62331146
methyl 2-(ethylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65127873
methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
CID 63989948
methyl 2-(3,4-dichlorophenyl)-1H-imidazole-5-carboxylate
CID 55050816

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate (CID 18934649) is methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(C(N)C(C)C)[nH]1.
What is the InChIKey of methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate?
The InChIKey is QYOVRCYCCVTMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5(2)7(10)8-11-4-6(12-8)9(13)14-3/h4-5,7H,10H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate?
methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-amino-2-methylpropyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 18934649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).