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

C11H18F3N3O3 — CID 63708548

IUPAC1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3N3O3/c1-15-4-2-5-16-9(20)17-6-3-10(7-17,8(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyUHALPAJWNYOYQE-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.64
Rot. Bonds5

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

1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708548) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708548
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCNCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3N3O3/c1-15-4-2-5-16-9(20)17-6-3-10(7-17,8(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyUHALPAJWNYOYQE-UHFFFAOYSA-N
XLogP0.64
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.64
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-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708548) is 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CNCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UHALPAJWNYOYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-15-4-2-5-16-9(20)17-6-3-10(7-17,8(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).