(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid

C16H19NO4 — CID 124699315

About (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 124699315) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 124699315
• Molecular Formula: C16H19NO4
• Molecular Weight: 289.33 g/mol
• Exact Mass: 289.13
• IUPAC Name: (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc2c(cc1C)O[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)C2
• InChI: InChI=1S/C16H19NO4/c1-9-6-11-8-14(21-13(11)7-10(9)2)15(18)17-5-3-4-12(17)16(19)20/h6-7,12,14H,3-5,8H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
• InChIKey: LXIRDLWKBSYMAG-TZMCWYRMSA-N
• XLogP: 1.68
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.33
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 124699315) is (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid is Cc1cc2c(cc1C)O[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)C2.

What is the InChIKey of (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LXIRDLWKBSYMAG-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-6-11-8-14(21-13(11)7-10(9)2)15(18)17-5-3-4-12(17)16(19)20/h6-7,12,14H,3-5,8H2,1-2H3,(H,19,20)/t12-,14-/m1/s1.

What are the key properties of (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124699315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).