1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H19F3N2O3 — CID 63708884

IUPAC1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O3/c1-4-17(7-9(2)3)11(21)18-6-5-12(8-18,10(19)20)13(14,15)16/h2,4-8H2,1,3H3,(H,19,20)
InChIKeyYIEJXIOJQCGGFE-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.34
Rot. Bonds4

About 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708884) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708884
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O3/c1-4-17(7-9(2)3)11(21)18-6-5-12(8-18,10(19)20)13(14,15)16/h2,4-8H2,1,3H3,(H,19,20)
InChIKeyYIEJXIOJQCGGFE-UHFFFAOYSA-N
XLogP2.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708884) is 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=C(C)CN(CC)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YIEJXIOJQCGGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-4-17(7-9(2)3)11(21)18-6-5-12(8-18,10(19)20)13(14,15)16/h2,4-8H2,1,3H3,(H,19,20).
What are the key properties of 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2-methylprop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).