5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid

C16H15NO6 — CID 125131790

About 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid

5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 125131790) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
• PubChem CID: 125131790
• Molecular Formula: C16H15NO6
• Molecular Weight: 317.30 g/mol
• Exact Mass: 317.09
• IUPAC Name: 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
• SMILES: C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccc(C(=O)O)o1
• InChI: InChI=1S/C16H15NO6/c1-9-14(23-12-5-3-2-4-11(12)21-9)15(18)17-8-10-6-7-13(22-10)16(19)20/h2-7,9,14H,8H2,1H3,(H,17,18)(H,19,20)/t9-,14+/m1/s1
• InChIKey: PGDRMERWVYBVBD-OTYXRUKQSA-N
• XLogP: 1.82
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.30
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid (CID 125131790) is 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccc(C(=O)O)o1.

What is the InChIKey of 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?

The InChIKey is PGDRMERWVYBVBD-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H15NO6/c1-9-14(23-12-5-3-2-4-11(12)21-9)15(18)17-8-10-6-7-13(22-10)16(19)20/h2-7,9,14H,8H2,1H3,(H,17,18)(H,19,20)/t9-,14+/m1/s1.

What are the key properties of 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?

5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 125131790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).