9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid

C21H26N2O5 — CID 166317760

IUPAC9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid
SMILESO=C(O)C1CCCC2(CCN(C(=O)CCN3Cc4ccccc4C3=O)CC2)O1
InChIInChI=1S/C21H26N2O5/c24-18(7-11-23-14-15-4-1-2-5-16(15)19(23)25)22-12-9-21(10-13-22)8-3-6-17(28-21)20(26)27/h1-2,4-5,17H,3,6-14H2,(H,26,27)
InChIKeyVWLBNBVTUKUURA-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.05
Rot. Bonds4

About 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid

9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid (PubChem CID 166317760) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid.

Molecular Properties

Compound Name9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid
PubChem CID166317760
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid
SMILESO=C(O)C1CCCC2(CCN(C(=O)CCN3Cc4ccccc4C3=O)CC2)O1
InChIInChI=1S/C21H26N2O5/c24-18(7-11-23-14-15-4-1-2-5-16(15)19(23)25)22-12-9-21(10-13-22)8-3-6-17(28-21)20(26)27/h1-2,4-5,17H,3,6-14H2,(H,26,27)
InChIKeyVWLBNBVTUKUURA-UHFFFAOYSA-N
XLogP2.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
The IUPAC name of 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid (CID 166317760) is 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid.
What is the SMILES notation for 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
The canonical SMILES for 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid is O=C(O)C1CCCC2(CCN(C(=O)CCN3Cc4ccccc4C3=O)CC2)O1.
What is the InChIKey of 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
The InChIKey is VWLBNBVTUKUURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c24-18(7-11-23-14-15-4-1-2-5-16(15)19(23)25)22-12-9-21(10-13-22)8-3-6-17(28-21)20(26)27/h1-2,4-5,17H,3,6-14H2,(H,26,27).
What are the key properties of 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid?
9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecane-2-carboxylic acid is sourced from PubChem (CID 166317760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).