5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one

C9H15NO3 — CID 105441592

IUPAC5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one
SMILESCC(CO)CN1OC2(CC2)CC1=O
InChIInChI=1S/C9H15NO3/c1-7(6-11)5-10-8(12)4-9(13-10)2-3-9/h7,11H,2-6H2,1H3
InChIKeyXWQCLQFAFLMJTH-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.31
Rot. Bonds3

About 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one

5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one (PubChem CID 105441592) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one
PubChem CID105441592
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one
SMILESCC(CO)CN1OC2(CC2)CC1=O
InChIInChI=1S/C9H15NO3/c1-7(6-11)5-10-8(12)4-9(13-10)2-3-9/h7,11H,2-6H2,1H3
InChIKeyXWQCLQFAFLMJTH-UHFFFAOYSA-N
XLogP0.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one?
The IUPAC name of 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one (CID 105441592) is 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one.
What is the SMILES notation for 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one?
The canonical SMILES for 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one is CC(CO)CN1OC2(CC2)CC1=O.
What is the InChIKey of 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one?
The InChIKey is XWQCLQFAFLMJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(6-11)5-10-8(12)4-9(13-10)2-3-9/h7,11H,2-6H2,1H3.
What are the key properties of 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one?
5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one has a molecular weight of 185.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2-methylpropyl)-4-oxa-5-azaspiro[2.4]heptan-6-one is sourced from PubChem (CID 105441592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).