(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid

C15H16F3NO5 — CID 166644286

IUPAC(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESCC(=O)OC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C15H16F3NO5/c1-9(20)23-8-11-6-13(7-19(11)14(21)22)24-12-4-2-10(3-5-12)15(16,17)18/h2-5,11,13H,6-8H2,1H3,(H,21,22)/t11-,13+/m0/s1
InChIKeyMBEQRISPTOMGOR-WCQYABFASA-N
MW347.29 g/mol
LogP2.77
Rot. Bonds4

About (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid

(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 166644286) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID166644286
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Name(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
SMILESCC(=O)OC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C15H16F3NO5/c1-9(20)23-8-11-6-13(7-19(11)14(21)22)24-12-4-2-10(3-5-12)15(16,17)18/h2-5,11,13H,6-8H2,1H3,(H,21,22)/t11-,13+/m0/s1
InChIKeyMBEQRISPTOMGOR-WCQYABFASA-N
XLogP2.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid (CID 166644286) is (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid is CC(=O)OC[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is MBEQRISPTOMGOR-WCQYABFASA-N. The full InChI is InChI=1S/C15H16F3NO5/c1-9(20)23-8-11-6-13(7-19(11)14(21)22)24-12-4-2-10(3-5-12)15(16,17)18/h2-5,11,13H,6-8H2,1H3,(H,21,22)/t11-,13+/m0/s1.
What are the key properties of (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid?
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166644286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).