(6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid

C11H15F3N2O5 — CID 120536137

IUPAC(6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CC(=O)NCC(F)(F)F)CC(C(=O)O)O1
InChIInChI=1S/C11H15F3N2O5/c1-6-3-16(4-7(21-6)10(19)20)9(18)2-8(17)15-5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)/t6-,7?/m1/s1
InChIKeySCUOSVAOEJFNKC-ULUSZKPHSA-N
MW312.24 g/mol
LogP-0.24
Rot. Bonds4

About (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid

(6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid (PubChem CID 120536137) has the molecular formula C11H15F3N2O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid
PubChem CID120536137
Molecular FormulaC11H15F3N2O5
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name(6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CC(=O)NCC(F)(F)F)CC(C(=O)O)O1
InChIInChI=1S/C11H15F3N2O5/c1-6-3-16(4-7(21-6)10(19)20)9(18)2-8(17)15-5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)/t6-,7?/m1/s1
InChIKeySCUOSVAOEJFNKC-ULUSZKPHSA-N
XLogP-0.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-3,3,3-trifluoropropan-1-one
CID 51076738
(6R)-4-[2-(4,4-dimethylcyclohexyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536045
(6R)-6-methyl-4-(2-methylpropanoyl)morpholine-2-carboxylic acid
CID 103932864
4,6-dimethylmorpholine-2-carboxylic acid
CID 84716691
(6R)-4-[2-[4-(ethylsulfamoyl)phenyl]acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536013
3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120529230
(6R)-4-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536138
3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
CID 43120415
(6R)-4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-methylmorpholine-2-carboxylic acid
CID 120689588
(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536229
(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536225
2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 53216148

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid (CID 120536137) is (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid is C[C@@H]1CN(C(=O)CC(=O)NCC(F)(F)F)CC(C(=O)O)O1.
What is the InChIKey of (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is SCUOSVAOEJFNKC-ULUSZKPHSA-N. The full InChI is InChI=1S/C11H15F3N2O5/c1-6-3-16(4-7(21-6)10(19)20)9(18)2-8(17)15-5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)/t6-,7?/m1/s1.
What are the key properties of (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid?
(6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 312.24 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-4-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 120536137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).