(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid

C16H18F3NO4 — CID 124688478

IUPAC(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
SMILESC[C@@H](CC(=O)N1CCO[C@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-10(11-4-2-3-5-12(11)16(17,18)19)8-14(21)20-6-7-24-13(9-20)15(22)23/h2-5,10,13H,6-9H2,1H3,(H,22,23)/t10-,13-/m0/s1
InChIKeyCYNBJYDXFAJUPY-GWCFXTLKSA-N
MW345.32 g/mol
LogP2.51
Rot. Bonds4

About (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid

(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid (PubChem CID 124688478) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
PubChem CID124688478
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
SMILESC[C@@H](CC(=O)N1CCO[C@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-10(11-4-2-3-5-12(11)16(17,18)19)8-14(21)20-6-7-24-13(9-20)15(22)23/h2-5,10,13H,6-9H2,1H3,(H,22,23)/t10-,13-/m0/s1
InChIKeyCYNBJYDXFAJUPY-GWCFXTLKSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
CID 125151293
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 120951077
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid (CID 124688478) is (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid is C[C@@H](CC(=O)N1CCO[C@H](C(=O)O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
The InChIKey is CYNBJYDXFAJUPY-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-10(11-4-2-3-5-12(11)16(17,18)19)8-14(21)20-6-7-24-13(9-20)15(22)23/h2-5,10,13H,6-9H2,1H3,(H,22,23)/t10-,13-/m0/s1.
What are the key properties of (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid?
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 124688478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).