3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one

C10H15NO2 — CID 172623380

IUPAC3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one
SMILESC=C(CN1CC2(COC2)C1)C(C)=O
InChIInChI=1S/C10H15NO2/c1-8(9(2)12)3-11-4-10(5-11)6-13-7-10/h1,3-7H2,2H3
InChIKeyKDZFYNHOHVLVQQ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.46
Rot. Bonds3

About 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one

3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one (PubChem CID 172623380) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one
PubChem CID172623380
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one
SMILESC=C(CN1CC2(COC2)C1)C(C)=O
InChIInChI=1S/C10H15NO2/c1-8(9(2)12)3-11-4-10(5-11)6-13-7-10/h1,3-7H2,2H3
InChIKeyKDZFYNHOHVLVQQ-UHFFFAOYSA-N
XLogP0.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one?
The IUPAC name of 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one (CID 172623380) is 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one.
What is the SMILES notation for 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one?
The canonical SMILES for 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one is C=C(CN1CC2(COC2)C1)C(C)=O.
What is the InChIKey of 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one?
The InChIKey is KDZFYNHOHVLVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(9(2)12)3-11-4-10(5-11)6-13-7-10/h1,3-7H2,2H3.
What are the key properties of 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one?
3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one has a molecular weight of 181.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)but-3-en-2-one is sourced from PubChem (CID 172623380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).