4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid

C18H18N2O5 — CID 129467448

About 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid

4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 129467448) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 129467448
• Molecular Formula: C18H18N2O5
• Molecular Weight: 342.35 g/mol
• Exact Mass: 342.12
• IUPAC Name: 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
• SMILES: CC[C@H](NC(=O)c1ccnc(C(=O)O)c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N2O5/c1-2-13(11-3-4-15-16(10-11)25-8-7-24-15)20-17(21)12-5-6-19-14(9-12)18(22)23/h3-6,9-10,13H,2,7-8H2,1H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: PLOIKTADKRJXRG-ZDUSSCGKSA-N
• XLogP: 2.43
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.35
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid (CID 129467448) is 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid is CC[C@H](NC(=O)c1ccnc(C(=O)O)c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid?

The InChIKey is PLOIKTADKRJXRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-13(11-3-4-15-16(10-11)25-8-7-24-15)20-17(21)12-5-6-19-14(9-12)18(22)23/h3-6,9-10,13H,2,7-8H2,1H3,(H,20,21)(H,22,23)/t13-/m0/s1.

What are the key properties of 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid?

4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 129467448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).