3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid

C15H17F3N2O4 — CID 122018290

IUPAC3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CC(O)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)11-4-2-1-3-10(11)12-7-9(21)8-20(12)14(24)19-6-5-13(22)23/h1-4,9,12,21H,5-8H2,(H,19,24)(H,22,23)
InChIKeyQJRLDXHJDXTTHP-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.00
Rot. Bonds4

About 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid

3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018290) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID122018290
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CC(O)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)11-4-2-1-3-10(11)12-7-9(21)8-20(12)14(24)19-6-5-13(22)23/h1-4,9,12,21H,5-8H2,(H,19,24)(H,22,23)
InChIKeyQJRLDXHJDXTTHP-UHFFFAOYSA-N
XLogP2.00
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-[(2R,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480071
2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480068
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 125140177
4-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129480013
3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119176944
3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 100620009
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129479891
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 100620379
1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 100618686
1-[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 128963974
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 100618388
(5-fluoro-3-pyridinyl)-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129479989

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid (CID 122018290) is 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CC(O)CC1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is QJRLDXHJDXTTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)11-4-2-1-3-10(11)12-7-9(21)8-20(12)14(24)19-6-5-13(22)23/h1-4,9,12,21H,5-8H2,(H,19,24)(H,22,23).
What are the key properties of 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid?
3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 346.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).