5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid

C14H13N3O4 — CID 167731256

IUPAC5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c([nH]1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C14H13N3O4/c18-13(19)12-15-10-6-17(7-11(10)16-12)14(20)21-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,18,19)
InChIKeyTYAGOFSZVGRZFJ-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.76
Rot. Bonds3

About 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid

5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid (PubChem CID 167731256) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
PubChem CID167731256
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c([nH]1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C14H13N3O4/c18-13(19)12-15-10-6-17(7-11(10)16-12)14(20)21-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,18,19)
InChIKeyTYAGOFSZVGRZFJ-UHFFFAOYSA-N
XLogP1.76
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The IUPAC name of 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid (CID 167731256) is 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid.
What is the SMILES notation for 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The canonical SMILES for 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid is O=C(O)c1nc2c([nH]1)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
The InChIKey is TYAGOFSZVGRZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-13(19)12-15-10-6-17(7-11(10)16-12)14(20)21-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,18,19).
What are the key properties of 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid?
5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylic acid is sourced from PubChem (CID 167731256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).