2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid

C15H18ClNO4 — CID 116683956

About 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid

2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid (PubChem CID 116683956) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
• PubChem CID: 116683956
• Molecular Formula: C15H18ClNO4
• Molecular Weight: 311.77 g/mol
• Exact Mass: 311.09
• IUPAC Name: 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
• SMILES: CC(C(=O)O)C1CN(Cc2cc(Cl)c3c(c2)OCCO3)C1
• InChI: InChI=1S/C15H18ClNO4/c1-9(15(18)19)11-7-17(8-11)6-10-4-12(16)14-13(5-10)20-2-3-21-14/h4-5,9,11H,2-3,6-8H2,1H3,(H,18,19)
• InChIKey: QYUFGSFRISDBMU-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.77
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid?

The IUPAC name of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid (CID 116683956) is 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid.

What is the SMILES notation for 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid?

The canonical SMILES for 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(Cc2cc(Cl)c3c(c2)OCCO3)C1.

What is the InChIKey of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid?

The InChIKey is QYUFGSFRISDBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9(15(18)19)11-7-17(8-11)6-10-4-12(16)14-13(5-10)20-2-3-21-14/h4-5,9,11H,2-3,6-8H2,1H3,(H,18,19).

What are the key properties of 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid?

2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid has a molecular weight of 311.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).