2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid

C13H19F3N2O4 — CID 66978614

IUPAC2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(CN2CCC[C@@H]2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O4/c14-13(15,16)10-2-1-4-17(10)7-9-6-8(11(19)20)3-5-18(9)12(21)22/h8-10H,1-7H2,(H,19,20)(H,21,22)/t8?,9?,10-/m1/s1
InChIKeyXZDSVXWHQDPNEF-UDNWOFFPSA-N
MW324.30 g/mol
LogP1.86
Rot. Bonds3

About 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid

2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid (PubChem CID 66978614) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid
PubChem CID66978614
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(CN2CCC[C@@H]2C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O4/c14-13(15,16)10-2-1-4-17(10)7-9-6-8(11(19)20)3-5-18(9)12(21)22/h8-10H,1-7H2,(H,19,20)(H,21,22)/t8?,9?,10-/m1/s1
InChIKeyXZDSVXWHQDPNEF-UDNWOFFPSA-N
XLogP1.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid (CID 66978614) is 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)O)C(CN2CCC[C@@H]2C(F)(F)F)C1.
What is the InChIKey of 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is XZDSVXWHQDPNEF-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c14-13(15,16)10-2-1-4-17(10)7-9-6-8(11(19)20)3-5-18(9)12(21)22/h8-10H,1-7H2,(H,19,20)(H,21,22)/t8?,9?,10-/m1/s1.
What are the key properties of 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid?
2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 66978614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).