5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid

C17H16N2O5 — CID 125149975

About 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid

5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 125149975) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 125149975
• Molecular Formula: C17H16N2O5
• Molecular Weight: 328.32 g/mol
• Exact Mass: 328.11
• IUPAC Name: 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(C(=O)O)nc1
• InChI: InChI=1S/C17H16N2O5/c1-19(16(20)11-6-7-13(17(21)22)18-8-11)9-12-10-23-14-4-2-3-5-15(14)24-12/h2-8,12H,9-10H2,1H3,(H,21,22)/t12-/m0/s1
• InChIKey: ZABRAVDROLGKGL-LBPRGKRZSA-N
• XLogP: 1.69
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.32
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid (CID 125149975) is 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(C(=O)O)nc1.

What is the InChIKey of 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is ZABRAVDROLGKGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-19(16(20)11-6-7-13(17(21)22)18-8-11)9-12-10-23-14-4-2-3-5-15(14)24-12/h2-8,12H,9-10H2,1H3,(H,21,22)/t12-/m0/s1.

What are the key properties of 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid?

5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 125149975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).