(2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid

C11H15F3N2O3 — CID 119910705

IUPAC(2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)6-15-5-3-7(9(15)17)16-4-1-2-8(16)10(18)19/h7-8H,1-6H2,(H,18,19)/t7?,8-/m0/s1
InChIKeyQKMMUJJQUOSTHM-MQWKRIRWSA-N
MW280.25 g/mol
LogP0.70
Rot. Bonds3

About (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 119910705) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid
PubChem CID119910705
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name(2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)6-15-5-3-7(9(15)17)16-4-1-2-8(16)10(18)19/h7-8H,1-6H2,(H,18,19)/t7?,8-/m0/s1
InChIKeyQKMMUJJQUOSTHM-MQWKRIRWSA-N
XLogP0.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid (CID 119910705) is (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is QKMMUJJQUOSTHM-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c12-11(13,14)6-15-5-3-7(9(15)17)16-4-1-2-8(16)10(18)19/h7-8H,1-6H2,(H,18,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).