2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid

C11H16N2O4 — CID 114899630

IUPAC2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCOC(=O)C(C)(CCc1nccn1C)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-11(9(14)15,10(16)17-3)5-4-8-12-6-7-13(8)2/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyBAYRYLSZHUAVBU-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.62
Rot. Bonds5

About 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid

2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid (PubChem CID 114899630) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid
PubChem CID114899630
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCOC(=O)C(C)(CCc1nccn1C)C(=O)O
InChIInChI=1S/C11H16N2O4/c1-11(9(14)15,10(16)17-3)5-4-8-12-6-7-13(8)2/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyBAYRYLSZHUAVBU-UHFFFAOYSA-N
XLogP0.62
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114533149
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
methyl 2-amino-2-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoate
CID 63026662
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
CID 61215314
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114529670
1-(2-methoxyethoxy)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 102927322
tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
CID 106507761
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid (CID 114899630) is 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid is COC(=O)C(C)(CCc1nccn1C)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid?
The InChIKey is BAYRYLSZHUAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(9(14)15,10(16)17-3)5-4-8-12-6-7-13(8)2/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid?
2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid is sourced from PubChem (CID 114899630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).