2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid

C12H19NO3 — CID 67712408

IUPAC2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid
SMILESCC1OC2(CCN(C)CC2)CC1=CC(=O)O
InChIInChI=1S/C12H19NO3/c1-9-10(7-11(14)15)8-12(16-9)3-5-13(2)6-4-12/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyXDVHWPUASVWGGO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.27
Rot. Bonds1

About 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid

2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid (PubChem CID 67712408) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid
PubChem CID67712408
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid
SMILESCC1OC2(CCN(C)CC2)CC1=CC(=O)O
InChIInChI=1S/C12H19NO3/c1-9-10(7-11(14)15)8-12(16-9)3-5-13(2)6-4-12/h7,9H,3-6,8H2,1-2H3,(H,14,15)
InChIKeyXDVHWPUASVWGGO-UHFFFAOYSA-N
XLogP1.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid?
The IUPAC name of 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid (CID 67712408) is 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid.
What is the SMILES notation for 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid?
The canonical SMILES for 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid is CC1OC2(CCN(C)CC2)CC1=CC(=O)O.
What is the InChIKey of 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid?
The InChIKey is XDVHWPUASVWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9-10(7-11(14)15)8-12(16-9)3-5-13(2)6-4-12/h7,9H,3-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid?
2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-ylidene)acetic acid is sourced from PubChem (CID 67712408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).