3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid

C15H27NO4 — CID 102745109

IUPAC3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid
SMILESCC1(C)CN(C(=O)C(C(=O)O)C(C)(C)C)CC(C)(C)O1
InChIInChI=1S/C15H27NO4/c1-13(2,3)10(12(18)19)11(17)16-8-14(4,5)20-15(6,7)9-16/h10H,8-9H2,1-7H3,(H,18,19)
InChIKeyJFBSMPUBEBQCCB-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.15
Rot. Bonds2

About 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid

3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid (PubChem CID 102745109) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid
PubChem CID102745109
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid
SMILESCC1(C)CN(C(=O)C(C(=O)O)C(C)(C)C)CC(C)(C)O1
InChIInChI=1S/C15H27NO4/c1-13(2,3)10(12(18)19)11(17)16-8-14(4,5)20-15(6,7)9-16/h10H,8-9H2,1-7H3,(H,18,19)
InChIKeyJFBSMPUBEBQCCB-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.15
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 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid (CID 102745109) is 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid is CC1(C)CN(C(=O)C(C(=O)O)C(C)(C)C)CC(C)(C)O1.
What is the InChIKey of 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid?
The InChIKey is JFBSMPUBEBQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-13(2,3)10(12(18)19)11(17)16-8-14(4,5)20-15(6,7)9-16/h10H,8-9H2,1-7H3,(H,18,19).
What are the key properties of 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid?
3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid has a molecular weight of 285.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)butanoic acid is sourced from PubChem (CID 102745109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).