1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H12F6N2O3 — CID 63708740

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)NCC(F)(F)F
InChIInChI=1S/C10H12F6N2O3/c11-9(12,13)4-17-6(19)3-18-2-1-8(5-18,7(20)21)10(14,15)16/h1-5H2,(H,17,19)(H,20,21)
InChIKeyPAPXYLDATRHYLD-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.00
Rot. Bonds4

About 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708740) has the molecular formula C10H12F6N2O3 and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708740
Molecular FormulaC10H12F6N2O3
Molecular Weight322.21 g/mol
Exact Mass322.08
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)NCC(F)(F)F
InChIInChI=1S/C10H12F6N2O3/c11-9(12,13)4-17-6(19)3-18-2-1-8(5-18,7(20)21)10(14,15)16/h1-5H2,(H,17,19)(H,20,21)
InChIKeyPAPXYLDATRHYLD-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708740) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)NCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PAPXYLDATRHYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N2O3/c11-9(12,13)4-17-6(19)3-18-2-1-8(5-18,7(20)21)10(14,15)16/h1-5H2,(H,17,19)(H,20,21).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.21 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).