1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid

C12H19NO4 — CID 55034793

IUPAC1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1(C)COCCN1C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H19NO4/c1-11(2)8-17-7-6-13(11)9(14)12(10(15)16)4-3-5-12/h3-8H2,1-2H3,(H,15,16)
InChIKeyKGQGUAVIEHHBMN-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.88
Rot. Bonds2

About 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid

1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 55034793) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID55034793
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1(C)COCCN1C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H19NO4/c1-11(2)8-17-7-6-13(11)9(14)12(10(15)16)4-3-5-12/h3-8H2,1-2H3,(H,15,16)
InChIKeyKGQGUAVIEHHBMN-UHFFFAOYSA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.88
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-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid (CID 55034793) is 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid is CC1(C)COCCN1C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is KGQGUAVIEHHBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2)8-17-7-6-13(11)9(14)12(10(15)16)4-3-5-12/h3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid?
1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 55034793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).