2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid

C16H15N3O4 — CID 166314361

IUPAC2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(C2CN(C(=O)N3Cc4ccccc4C3)C2)n1
InChIInChI=1S/C16H15N3O4/c20-15(21)13-9-23-14(17-13)12-7-19(8-12)16(22)18-5-10-3-1-2-4-11(10)6-18/h1-4,9,12H,5-8H2,(H,20,21)
InChIKeyBGWOIMQIBLLFNJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.91
Rot. Bonds2

About 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid

2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166314361) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID166314361
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(C2CN(C(=O)N3Cc4ccccc4C3)C2)n1
InChIInChI=1S/C16H15N3O4/c20-15(21)13-9-23-14(17-13)12-7-19(8-12)16(22)18-5-10-3-1-2-4-11(10)6-18/h1-4,9,12H,5-8H2,(H,20,21)
InChIKeyBGWOIMQIBLLFNJ-UHFFFAOYSA-N
XLogP1.91
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid (CID 166314361) is 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(C2CN(C(=O)N3Cc4ccccc4C3)C2)n1.
What is the InChIKey of 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is BGWOIMQIBLLFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-15(21)13-9-23-14(17-13)12-7-19(8-12)16(22)18-5-10-3-1-2-4-11(10)6-18/h1-4,9,12H,5-8H2,(H,20,21).
What are the key properties of 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid?
2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166314361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).