1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H14F3N3O4 — CID 63708701

IUPAC1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CN(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCN1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)10(8(19)20)1-3-17(6-10)9(21)16-4-2-15-7(18)5-16/h1-6H2,(H,15,18)(H,19,20)
InChIKeyIRCXQEAXVYDSNN-UHFFFAOYSA-N
MW309.24 g/mol
LogP-0.12
Rot. Bonds1

About 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708701) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708701
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CN(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCN1
InChIInChI=1S/C11H14F3N3O4/c12-11(13,14)10(8(19)20)1-3-17(6-10)9(21)16-4-2-15-7(18)5-16/h1-6H2,(H,15,18)(H,19,20)
InChIKeyIRCXQEAXVYDSNN-UHFFFAOYSA-N
XLogP-0.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708701) is 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C1CN(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)CCN1.
What is the InChIKey of 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IRCXQEAXVYDSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c12-11(13,14)10(8(19)20)1-3-17(6-10)9(21)16-4-2-15-7(18)5-16/h1-6H2,(H,15,18)(H,19,20).
What are the key properties of 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.24 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopiperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).