5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid

C18H17NO6 — CID 129466809

About 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid

5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid (PubChem CID 129466809) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
• PubChem CID: 129466809
• Molecular Formula: C18H17NO6
• Molecular Weight: 343.34 g/mol
• Exact Mass: 343.11
• IUPAC Name: 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)o1
• InChI: InChI=1S/C18H17NO6/c20-17(14-6-7-15(25-14)18(21)22)19-8-2-4-12(19)11-3-1-5-13-16(11)24-10-9-23-13/h1,3,5-7,12H,2,4,8-10H2,(H,21,22)/t12-/m0/s1
• InChIKey: WRTIERBINKQJDV-LBPRGKRZSA-N
• XLogP: 2.73
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.34
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid (CID 129466809) is 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid.

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

The canonical SMILES for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)o1.

What is the InChIKey of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid?

The InChIKey is WRTIERBINKQJDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO6/c20-17(14-6-7-15(25-14)18(21)22)19-8-2-4-12(19)11-3-1-5-13-16(11)24-10-9-23-13/h1,3,5-7,12H,2,4,8-10H2,(H,21,22)/t12-/m0/s1.

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

5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 129466809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).