3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C13H19F3N2O4 — CID 175150570

IUPAC3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2CO)C1
InChIInChI=1S/C13H19F3N2O4/c14-13(15,16)9-2-4-18(10(5-9)7-19)11(20)8-1-3-17(6-8)12(21)22/h8-10,19H,1-7H2,(H,21,22)/t8?,9-,10-/m0/s1
InChIKeyOXUUEDZAGBGYEW-AGROOBSYSA-N
MW324.30 g/mol
LogP1.15
Rot. Bonds2

About 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175150570) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175150570
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2CO)C1
InChIInChI=1S/C13H19F3N2O4/c14-13(15,16)9-2-4-18(10(5-9)7-19)11(20)8-1-3-17(6-8)12(21)22/h8-10,19H,1-7H2,(H,21,22)/t8?,9-,10-/m0/s1
InChIKeyOXUUEDZAGBGYEW-AGROOBSYSA-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 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175150570) is 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2CO)C1.
What is the InChIKey of 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OXUUEDZAGBGYEW-AGROOBSYSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c14-13(15,16)9-2-4-18(10(5-9)7-19)11(20)8-1-3-17(6-8)12(21)22/h8-10,19H,1-7H2,(H,21,22)/t8?,9-,10-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
3-[(2S,4S)-2-(hydroxymethyl)-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 3-[(2S,4S)-2-(hydroxymethyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175150570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).