(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H13F4NO4 — CID 166299622

IUPAC(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H13F4NO4/c15-8-2-1-7(10(4-8)14(16,17)18)3-12(21)19-6-9(20)5-11(19)13(22)23/h1-2,4,9,11,20H,3,5-6H2,(H,22,23)/t9-,11-/m1/s1
InChIKeyBTNZJSWZXMDJFQ-MWLCHTKSSA-N
MW335.25 g/mol
LogP1.43
Rot. Bonds3

About (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 166299622) has the molecular formula C14H13F4NO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID166299622
Molecular FormulaC14H13F4NO4
Molecular Weight335.25 g/mol
Exact Mass335.08
IUPAC Name(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H13F4NO4/c15-8-2-1-7(10(4-8)14(16,17)18)3-12(21)19-6-9(20)5-11(19)13(22)23/h1-2,4,9,11,20H,3,5-6H2,(H,22,23)/t9-,11-/m1/s1
InChIKeyBTNZJSWZXMDJFQ-MWLCHTKSSA-N
XLogP1.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
(2S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 129395291
1-[3-(4-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356850
(2S,4S)-1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713954
1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63791730
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 63856754
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841630
(2R,4R)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000573
(2S)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153262
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 166299622) is (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BTNZJSWZXMDJFQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H13F4NO4/c15-8-2-1-7(10(4-8)14(16,17)18)3-12(21)19-6-9(20)5-11(19)13(22)23/h1-2,4,9,11,20H,3,5-6H2,(H,22,23)/t9-,11-/m1/s1.
What are the key properties of (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 335.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166299622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).