1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid

C15H16F3NO3 — CID 119355979

IUPAC1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)11-6-3-10(4-7-11)5-8-13(20)19-9-1-2-12(19)14(21)22/h3-4,6-7,12H,1-2,5,8-9H2,(H,21,22)
InChIKeyRLJKXLXWMCHHPC-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.71
Rot. Bonds4

About 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355979) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355979
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)11-6-3-10(4-7-11)5-8-13(20)19-9-1-2-12(19)14(21)22/h3-4,6-7,12H,1-2,5,8-9H2,(H,21,22)
InChIKeyRLJKXLXWMCHHPC-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 67909577
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
2-[(2R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-2-yl]acetamide
CID 95615420
(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119365115
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 119355979) is 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RLJKXLXWMCHHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c16-15(17,18)11-6-3-10(4-7-11)5-8-13(20)19-9-1-2-12(19)14(21)22/h3-4,6-7,12H,1-2,5,8-9H2,(H,21,22).
What are the key properties of 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).