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

C12H17F3N2O4 — CID 79009584

IUPAC(2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)7-2-1-3-16(5-7)11(21)17-6-8(18)4-9(17)10(19)20/h7-9,18H,1-6H2,(H,19,20)/t7?,8-,9-/m0/s1
InChIKeyDHVKGMICWDKSJC-NPPUSCPJSA-N
MW310.27 g/mol
LogP0.90
Rot. Bonds1

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

(2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 79009584) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID79009584
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)7-2-1-3-16(5-7)11(21)17-6-8(18)4-9(17)10(19)20/h7-9,18H,1-6H2,(H,19,20)/t7?,8-,9-/m0/s1
InChIKeyDHVKGMICWDKSJC-NPPUSCPJSA-N
XLogP0.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid (CID 79009584) is (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DHVKGMICWDKSJC-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)7-2-1-3-16(5-7)11(21)17-6-8(18)4-9(17)10(19)20/h7-9,18H,1-6H2,(H,19,20)/t7?,8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79009584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).