1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H20F3N3O3 — CID 63708550

IUPAC1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCNCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-2-16-5-3-6-17-10(21)18-7-4-11(8-18,9(19)20)12(13,14)15/h16H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyIIRDRDZMFJRWSV-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.03
Rot. Bonds6

About 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708550) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708550
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCNCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-2-16-5-3-6-17-10(21)18-7-4-11(8-18,9(19)20)12(13,14)15/h16H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyIIRDRDZMFJRWSV-UHFFFAOYSA-N
XLogP1.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
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-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708550) is 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCNCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IIRDRDZMFJRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-2-16-5-3-6-17-10(21)18-7-4-11(8-18,9(19)20)12(13,14)15/h16H,2-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).