1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O4 — CID 63709094

IUPAC1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)N1CCOCC1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)11(10(19)20)1-2-16(8-11)7-9(18)17-3-5-21-6-4-17/h1-8H2,(H,19,20)
InChIKeyVQPHUJUMAAWBEL-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.18
Rot. Bonds3

About 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709094) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709094
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)N1CCOCC1
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)11(10(19)20)1-2-16(8-11)7-9(18)17-3-5-21-6-4-17/h1-8H2,(H,19,20)
InChIKeyVQPHUJUMAAWBEL-UHFFFAOYSA-N
XLogP0.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709094) is 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)N1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VQPHUJUMAAWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)11(10(19)20)1-2-16(8-11)7-9(18)17-3-5-21-6-4-17/h1-8H2,(H,19,20).
What are the key properties of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).