1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O3 — CID 113465866

IUPAC1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-3-5-15-9(19)16-6-4-10(7-16,8(17)18)11(12,13)14/h2H,1,3-7H2,(H,15,19)(H,17,18)
InChIKeyDMSPRXAEVJNUSB-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.61
Rot. Bonds4

About 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 113465866) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID113465866
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-3-5-15-9(19)16-6-4-10(7-16,8(17)18)11(12,13)14/h2H,1,3-7H2,(H,15,19)(H,17,18)
InChIKeyDMSPRXAEVJNUSB-UHFFFAOYSA-N
XLogP1.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 113465866) is 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DMSPRXAEVJNUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-3-5-15-9(19)16-6-4-10(7-16,8(17)18)11(12,13)14/h2H,1,3-7H2,(H,15,19)(H,17,18).
What are the key properties of 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113465866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).