4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid

C15H16F3NO4 — CID 119238821

IUPAC4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CC(c2ccccc2)C(F)(F)F)CCO1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)11(10-4-2-1-3-5-10)8-13(20)19-6-7-23-12(9-19)14(21)22/h1-5,11-12H,6-9H2,(H,21,22)
InChIKeyRYMKFYSLQLEDEU-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.03
Rot. Bonds4

About 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid

4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid (PubChem CID 119238821) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
PubChem CID119238821
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CC(c2ccccc2)C(F)(F)F)CCO1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)11(10-4-2-1-3-5-10)8-13(20)19-6-7-23-12(9-19)14(21)22/h1-5,11-12H,6-9H2,(H,21,22)
InChIKeyRYMKFYSLQLEDEU-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(3S)-4,4,4-trifluoro-3-phenylbutanoyl]morpholine-2-carboxamide
CID 95313146
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
4-(3-acetamido-3-phenylpropanoyl)morpholine-2-carboxylic acid
CID 119239507
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
4-(3-benzamido-3-phenylpropanoyl)morpholine-2-carboxylic acid
CID 119239627
1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
CID 125151293
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid (CID 119238821) is 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)CC(c2ccccc2)C(F)(F)F)CCO1.
What is the InChIKey of 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid?
The InChIKey is RYMKFYSLQLEDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)11(10-4-2-1-3-5-10)8-13(20)19-6-7-23-12(9-19)14(21)22/h1-5,11-12H,6-9H2,(H,21,22).
What are the key properties of 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid?
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119238821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).