2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H19F3N2O4 — CID 107481959

IUPAC2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-2-11(9(19)20)4-3-5-17(11)10(21)16(6-7-18)8-12(13,14)15/h18H,2-8H2,1H3,(H,19,20)
InChIKeyUSKDIAAZPQMBBD-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.29
Rot. Bonds5

About 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 107481959) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID107481959
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-2-11(9(19)20)4-3-5-17(11)10(21)16(6-7-18)8-12(13,14)15/h18H,2-8H2,1H3,(H,19,20)
InChIKeyUSKDIAAZPQMBBD-UHFFFAOYSA-N
XLogP1.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 107481959) is 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is USKDIAAZPQMBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-11(9(19)20)4-3-5-17(11)10(21)16(6-7-18)8-12(13,14)15/h18H,2-8H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107481959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).