1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O3 — CID 55226877

IUPAC1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-15-5-2-3-8(17)16-6-4-10(7-16,9(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,18,19)
InChIKeyRBKROIDFKXRNTL-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds5

About 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226877) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226877
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-15-5-2-3-8(17)16-6-4-10(7-16,9(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,18,19)
InChIKeyRBKROIDFKXRNTL-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226877) is 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CNCCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RBKROIDFKXRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-15-5-2-3-8(17)16-6-4-10(7-16,9(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)butanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).