(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid

C18H20F3NO4 — CID 67909577

IUPAC(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCC[C@H]1C(=O)O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4/c19-18(20,21)13-6-3-12(4-7-13)5-8-14(23)9-10-16(24)22-11-1-2-15(22)17(25)26/h3-4,6-7,15H,1-2,5,8-11H2,(H,25,26)/t15-/m0/s1
InChIKeyUTEBJEHDOHCYPS-HNNXBMFYSA-N
MW371.36 g/mol
LogP3.06
Rot. Bonds7

About (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67909577) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID67909577
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCC[C@H]1C(=O)O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4/c19-18(20,21)13-6-3-12(4-7-13)5-8-14(23)9-10-16(24)22-11-1-2-15(22)17(25)26/h3-4,6-7,15H,1-2,5,8-11H2,(H,25,26)/t15-/m0/s1
InChIKeyUTEBJEHDOHCYPS-HNNXBMFYSA-N
XLogP3.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
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-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
CID 57126391
2-[(2R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-2-yl]acetamide
CID 95615420
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid (CID 67909577) is (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid is O=C(CCC(=O)N1CCC[C@H]1C(=O)O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UTEBJEHDOHCYPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F3NO4/c19-18(20,21)13-6-3-12(4-7-13)5-8-14(23)9-10-16(24)22-11-1-2-15(22)17(25)26/h3-4,6-7,15H,1-2,5,8-11H2,(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67909577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).