1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid

C13H21NO4 — CID 62097167

IUPAC1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1CN(C(=O)C2(C(=O)O)CCC2)CC(C)(C)O1
InChIInChI=1S/C13H21NO4/c1-9-7-14(8-12(2,3)18-9)10(15)13(11(16)17)5-4-6-13/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyXLWCGRVTEGBIQT-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.27
Rot. Bonds2

About 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid

1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 62097167) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID62097167
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1CN(C(=O)C2(C(=O)O)CCC2)CC(C)(C)O1
InChIInChI=1S/C13H21NO4/c1-9-7-14(8-12(2,3)18-9)10(15)13(11(16)17)5-4-6-13/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyXLWCGRVTEGBIQT-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid (CID 62097167) is 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid is CC1CN(C(=O)C2(C(=O)O)CCC2)CC(C)(C)O1.
What is the InChIKey of 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is XLWCGRVTEGBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-7-14(8-12(2,3)18-9)10(15)13(11(16)17)5-4-6-13/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).