1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid

C12H18N2O6 — CID 102310581

IUPAC1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid
SMILESCC(C)OC(=O)N1C=CN(C(=O)OC(C)C)C1C(=O)O
InChIInChI=1S/C12H18N2O6/c1-7(2)19-11(17)13-5-6-14(9(13)10(15)16)12(18)20-8(3)4/h5-9H,1-4H3,(H,15,16)
InChIKeyJJFHASFDLPTFCM-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.58
Rot. Bonds3

About 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid

1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid (PubChem CID 102310581) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid
PubChem CID102310581
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid
SMILESCC(C)OC(=O)N1C=CN(C(=O)OC(C)C)C1C(=O)O
InChIInChI=1S/C12H18N2O6/c1-7(2)19-11(17)13-5-6-14(9(13)10(15)16)12(18)20-8(3)4/h5-9H,1-4H3,(H,15,16)
InChIKeyJJFHASFDLPTFCM-UHFFFAOYSA-N
XLogP1.58
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 79410861
propan-2-yl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 106668534
4-methyl-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 63720854
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
CID 132569888
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
3-propan-2-yloxycarbonylcyclopropane-1,2-dicarboxylic acid
CID 175588676
tetrapropan-2-yl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
CID 12525954
dipropan-2-yl (1S,4R,5R)-5-hydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101214612
(3R)-1-propan-2-yloxycarbonylpiperidine-3-carboxylic acid
CID 81119636
propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate
CID 87581933
3-methyl-1-propan-2-yloxycarbonylpiperidine-2-carboxylic acid
CID 107070014

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid?
The IUPAC name of 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid (CID 102310581) is 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid.
What is the SMILES notation for 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid?
The canonical SMILES for 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid is CC(C)OC(=O)N1C=CN(C(=O)OC(C)C)C1C(=O)O.
What is the InChIKey of 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid?
The InChIKey is JJFHASFDLPTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-7(2)19-11(17)13-5-6-14(9(13)10(15)16)12(18)20-8(3)4/h5-9H,1-4H3,(H,15,16).
What are the key properties of 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid?
1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(propan-2-yloxycarbonyl)-2H-imidazole-2-carboxylic acid is sourced from PubChem (CID 102310581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).