4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid

C11H17N3O4 — CID 114149186

IUPAC4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(CCO)CNC(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H17N3O4/c1-11(2,3-4-15)5-12-9(16)7-8(10(17)18)14-6-13-7/h6,15H,3-5H2,1-2H3,(H,12,16)(H,13,14)(H,17,18)
InChIKeyBCDTVJAJYDSSKU-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.25
Rot. Bonds6

About 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid

4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 114149186) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID114149186
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(CCO)CNC(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H17N3O4/c1-11(2,3-4-15)5-12-9(16)7-8(10(17)18)14-6-13-7/h6,15H,3-5H2,1-2H3,(H,12,16)(H,13,14)(H,17,18)
InChIKeyBCDTVJAJYDSSKU-UHFFFAOYSA-N
XLogP0.25
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-Isopropylcarbamoyl-1H-imidazole-4-carboxylic acid ethyl ester
CID 846245
tert-butyl 4-(5-ethoxycarbonyl-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
CID 42628378
ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate
CID 42628381
1H-Imidazole-4-carboxylic acid, 5-morpholinocarbonyl-, ethyl ester
CID 559831
5-(Methoxycarbonylmethyl-carbamoyl)-1H-imidazole-4-carboxylic acid, ethyl ester
CID 830054
4-((Dimethylamino)methyl)-1H-imidazole-5-carboxylic acid
CID 14270016
5-Dimethylaminomethylimidazole-4-carboxylic acid hydrochloride
CID 14270017
1-Ethylimidazole-4,5-dicarboxylic acid-bis-methylamide
CID 23616198
N-(5-carboxyimidazole-4-yl)carbonyl-l-glutamic acid
CID 129783127
5-((3-(Triethoxysilyl)propyl)carbamoyl)-1h-imidazole-4-carboxylic acid
CID 162369838
4-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65635914
4-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65635915

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid (CID 114149186) is 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid is CC(C)(CCO)CNC(=O)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BCDTVJAJYDSSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3-4-15)5-12-9(16)7-8(10(17)18)14-6-13-7/h6,15H,3-5H2,1-2H3,(H,12,16)(H,13,14)(H,17,18).
What are the key properties of 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 114149186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).