(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C13H19F3N2O4 — CID 175150571

IUPAC(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@@H](CO)N(C(=O)O)C1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O4/c14-13(15,16)9-1-3-17(4-2-9)11(20)8-5-10(7-19)18(6-8)12(21)22/h8-10,19H,1-7H2,(H,21,22)/t8-,10-/m0/s1
InChIKeyOZBVPJKPTLEFOA-WPRPVWTQSA-N
MW324.30 g/mol
LogP1.15
Rot. Bonds2

About (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175150571) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175150571
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1C[C@@H](CO)N(C(=O)O)C1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O4/c14-13(15,16)9-1-3-17(4-2-9)11(20)8-5-10(7-19)18(6-8)12(21)22/h8-10,19H,1-7H2,(H,21,22)/t8-,10-/m0/s1
InChIKeyOZBVPJKPTLEFOA-WPRPVWTQSA-N
XLogP1.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175150571) is (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@H]1C[C@@H](CO)N(C(=O)O)C1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OZBVPJKPTLEFOA-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c14-13(15,16)9-1-3-17(4-2-9)11(20)8-5-10(7-19)18(6-8)12(21)22/h8-10,19H,1-7H2,(H,21,22)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175150571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).