4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid

C13H21F3N2O4 — CID 122021975

IUPAC4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid
SMILESCC1(C)CN(C(=O)NCCCC(=O)O)CC(C)(C(F)(F)F)O1
InChIInChI=1S/C13H21F3N2O4/c1-11(2)7-18(8-12(3,22-11)13(14,15)16)10(21)17-6-4-5-9(19)20/h4-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQKBCHHALPVUUDM-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.99
Rot. Bonds4

About 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid

4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid (PubChem CID 122021975) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid
PubChem CID122021975
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid
SMILESCC1(C)CN(C(=O)NCCCC(=O)O)CC(C)(C(F)(F)F)O1
InChIInChI=1S/C13H21F3N2O4/c1-11(2)7-18(8-12(3,22-11)13(14,15)16)10(21)17-6-4-5-9(19)20/h4-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQKBCHHALPVUUDM-UHFFFAOYSA-N
XLogP1.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 120874268
2-methyl-5-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 102744984
2,2,6,6-tetramethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine-4-carboxamide
CID 100658017
2-hydroxy-2-methyl-3-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]propanoic acid
CID 102744953
3-[(3,3,5,5-tetramethylpiperidine-1-carbonyl)amino]propanoic acid
CID 122017870
4-[(2,6-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61187052
3-[[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]amino]propanoic acid
CID 114777782
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490438
7-[(4,4-dimethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 62931364
4-[(3-methoxy-3-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122022389
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
3-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]propanoic acid
CID 122017931

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid (CID 122021975) is 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid is CC1(C)CN(C(=O)NCCCC(=O)O)CC(C)(C(F)(F)F)O1.
What is the InChIKey of 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid?
The InChIKey is QKBCHHALPVUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-11(2)7-18(8-12(3,22-11)13(14,15)16)10(21)17-6-4-5-9(19)20/h4-8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid?
4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid has a molecular weight of 326.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).