8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid

C18H25NO4 — CID 166278081

IUPAC8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCc1cccc(CN2CCC3(CC2)CC(C(=O)O)CO3)c1O
InChIInChI=1S/C18H25NO4/c1-2-13-4-3-5-14(16(13)20)11-19-8-6-18(7-9-19)10-15(12-23-18)17(21)22/h3-5,15,20H,2,6-12H2,1H3,(H,21,22)
InChIKeyGYTKCOMLUUYXRK-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.41
Rot. Bonds4

About 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid

8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 166278081) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID166278081
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
SMILESCCc1cccc(CN2CCC3(CC2)CC(C(=O)O)CO3)c1O
InChIInChI=1S/C18H25NO4/c1-2-13-4-3-5-14(16(13)20)11-19-8-6-18(7-9-19)10-15(12-23-18)17(21)22/h3-5,15,20H,2,6-12H2,1H3,(H,21,22)
InChIKeyGYTKCOMLUUYXRK-UHFFFAOYSA-N
XLogP2.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid (CID 166278081) is 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid is CCc1cccc(CN2CCC3(CC2)CC(C(=O)O)CO3)c1O.
What is the InChIKey of 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GYTKCOMLUUYXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-13-4-3-5-14(16(13)20)11-19-8-6-18(7-9-19)10-15(12-23-18)17(21)22/h3-5,15,20H,2,6-12H2,1H3,(H,21,22).
What are the key properties of 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-ethyl-2-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 166278081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).