1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C11H17F3N2O3 — CID 55150826

IUPAC1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C11H17F3N2O3/c1-7(2)16(6-11(12,13)14)10(19)15-4-3-8(5-15)9(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyPEPRYRAQENDVDK-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.79
Rot. Bonds3

About 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55150826) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID55150826
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C11H17F3N2O3/c1-7(2)16(6-11(12,13)14)10(19)15-4-3-8(5-15)9(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyPEPRYRAQENDVDK-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 55150826) is 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PEPRYRAQENDVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7(2)16(6-11(12,13)14)10(19)15-4-3-8(5-15)9(17)18/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55150826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).