(2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

C20H28F3NO3 — CID 25005851

IUPAC(2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCc1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-14-9-10-15(11-17(14)20(21,22)23)27-16-12-18(19(25)26)24-13-16/h9-11,16,18,24H,2-8,12-13H2,1H3,(H,25,26)/t16-,18-/m0/s1
InChIKeyXQVLMYVQTPEYEW-WMZOPIPTSA-N
MW387.44 g/mol
LogP4.80
Rot. Bonds10

About (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 25005851) has the molecular formula C20H28F3NO3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID25005851
Molecular FormulaC20H28F3NO3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name(2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCc1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-14-9-10-15(11-17(14)20(21,22)23)27-16-12-18(19(25)26)24-13-16/h9-11,16,18,24H,2-8,12-13H2,1H3,(H,25,26)/t16-,18-/m0/s1
InChIKeyXQVLMYVQTPEYEW-WMZOPIPTSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid (CID 25005851) is (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is CCCCCCCCc1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)cc1C(F)(F)F.
What is the InChIKey of (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is XQVLMYVQTPEYEW-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-14-9-10-15(11-17(14)20(21,22)23)27-16-12-18(19(25)26)24-13-16/h9-11,16,18,24H,2-8,12-13H2,1H3,(H,25,26)/t16-,18-/m0/s1.
What are the key properties of (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25005851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).