1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H17F3N2O3 — CID 63708528

IUPAC1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O3/c1-3-6-17(7-4-2)11(21)18-8-5-12(9-18,10(19)20)13(14,15)16/h3-4H,1-2,5-9H2,(H,19,20)
InChIKeyMFKPBXAWBAZEAH-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.12
Rot. Bonds5

About 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708528) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708528
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O3/c1-3-6-17(7-4-2)11(21)18-8-5-12(9-18,10(19)20)13(14,15)16/h3-4H,1-2,5-9H2,(H,19,20)
InChIKeyMFKPBXAWBAZEAH-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708528) is 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCN(CC=C)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MFKPBXAWBAZEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-3-6-17(7-4-2)11(21)18-8-5-12(9-18,10(19)20)13(14,15)16/h3-4H,1-2,5-9H2,(H,19,20).
What are the key properties of 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).