4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C13H20F3NO4 — CID 159388283

IUPAC4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC/C=C\C1CC(C(=O)O)N(CCC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19NO2.C2HF3O2/c1-3-5-9-7-10(11(13)14)12(8-9)6-4-2;3-2(4,5)1(6)7/h3,5,9-10H,4,6-8H2,1-2H3,(H,13,14);(H,6,7)/b5-3-;
InChIKeyLLTYQUWTPCSZAA-FBZPGIPVSA-N
MW311.30 g/mol
LogP2.38
Rot. Bonds4

About 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159388283) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID159388283
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC/C=C\C1CC(C(=O)O)N(CCC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19NO2.C2HF3O2/c1-3-5-9-7-10(11(13)14)12(8-9)6-4-2;3-2(4,5)1(6)7/h3,5,9-10H,4,6-8H2,1-2H3,(H,13,14);(H,6,7)/b5-3-;
InChIKeyLLTYQUWTPCSZAA-FBZPGIPVSA-N
XLogP2.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159388283) is 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is C/C=C\C1CC(C(=O)O)N(CCC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LLTYQUWTPCSZAA-FBZPGIPVSA-N. The full InChI is InChI=1S/C11H19NO2.C2HF3O2/c1-3-5-9-7-10(11(13)14)12(8-9)6-4-2;3-2(4,5)1(6)7/h3,5,9-10H,4,6-8H2,1-2H3,(H,13,14);(H,6,7)/b5-3-;.
What are the key properties of 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 311.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-prop-1-enyl]-1-propylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159388283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).