4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid

C19H21N3O4 — CID 95871370

About 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid

4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid (PubChem CID 95871370) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 95871370
• Molecular Formula: C19H21N3O4
• Molecular Weight: 355.39 g/mol
• Exact Mass: 355.15
• IUPAC Name: 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid
• SMILES: C[C@@H]1Cc2cc(C(=O)N3CCC(C(=O)O)(n4ccnc4)CC3)ccc2O1
• InChI: InChI=1S/C19H21N3O4/c1-13-10-15-11-14(2-3-16(15)26-13)17(23)21-7-4-19(5-8-21,18(24)25)22-9-6-20-12-22/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3,(H,24,25)/t13-/m1/s1
• InChIKey: HTQGFIXTQBVFIX-CYBMUJFWSA-N
• XLogP: 1.92
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.39
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid (CID 95871370) is 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid is C[C@@H]1Cc2cc(C(=O)N3CCC(C(=O)O)(n4ccnc4)CC3)ccc2O1.

What is the InChIKey of 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid?

The InChIKey is HTQGFIXTQBVFIX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13-10-15-11-14(2-3-16(15)26-13)17(23)21-7-4-19(5-8-21,18(24)25)22-9-6-20-12-22/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3,(H,24,25)/t13-/m1/s1.

What are the key properties of 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid?

4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95871370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).