2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid

C11H16N4O3 — CID 174855699

IUPAC2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)c1nc2c([nH]1)CN(C(=O)O)C2
InChIInChI=1S/C11H16N4O3/c1-11(2,3)14-9(16)8-12-6-4-15(10(17)18)5-7(6)13-8/h4-5H2,1-3H3,(H,12,13)(H,14,16)(H,17,18)
InChIKeyRQDBNCOHPRZNEK-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.93
Rot. Bonds1

About 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid

2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid (PubChem CID 174855699) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
PubChem CID174855699
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)c1nc2c([nH]1)CN(C(=O)O)C2
InChIInChI=1S/C11H16N4O3/c1-11(2,3)14-9(16)8-12-6-4-15(10(17)18)5-7(6)13-8/h4-5H2,1-3H3,(H,12,13)(H,14,16)(H,17,18)
InChIKeyRQDBNCOHPRZNEK-UHFFFAOYSA-N
XLogP0.93
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid (CID 174855699) is 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid is CC(C)(C)NC(=O)c1nc2c([nH]1)CN(C(=O)O)C2.
What is the InChIKey of 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
The InChIKey is RQDBNCOHPRZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-11(2,3)14-9(16)8-12-6-4-15(10(17)18)5-7(6)13-8/h4-5H2,1-3H3,(H,12,13)(H,14,16)(H,17,18).
What are the key properties of 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid?
2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 174855699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).