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

C10H14N2O4 — CID 114533149

IUPAC2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCOC(=O)C(CCc1nccn1C)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-12-6-5-11-8(12)4-3-7(9(13)14)10(15)16-2/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyZGPMKZDUBVKMLJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.23
Rot. Bonds5

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

2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid (PubChem CID 114533149) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
PubChem CID114533149
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCOC(=O)C(CCc1nccn1C)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-12-6-5-11-8(12)4-3-7(9(13)14)10(15)16-2/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyZGPMKZDUBVKMLJ-UHFFFAOYSA-N
XLogP0.23
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.23
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

2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-amine
CID 103517203
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
2-fluoro-4-(1-methylimidazol-2-yl)butan-1-amine
CID 114533122
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
methyl 2-methyl-3-[(1-methylimidazol-2-yl)methylamino]propanoate
CID 63295782
[5-methoxy-1-(1-methylimidazol-2-yl)hexan-3-yl]hydrazine
CID 105267141
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-amine
CID 114530777

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid?
The IUPAC name of 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid (CID 114533149) is 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid?
The canonical SMILES for 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid is COC(=O)C(CCc1nccn1C)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid?
The InChIKey is ZGPMKZDUBVKMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-12-6-5-11-8(12)4-3-7(9(13)14)10(15)16-2/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid?
2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid is sourced from PubChem (CID 114533149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).