ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate

C12H21F3N2O2 — CID 55145470

IUPACethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCN(CC(F)(F)F)C1CC1)NC
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(16-2)6-7-17(9-4-5-9)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyBOAWNPMIEUGUOO-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.55
Rot. Bonds8

About ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate

ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate (PubChem CID 55145470) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate
PubChem CID55145470
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCN(CC(F)(F)F)C1CC1)NC
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(16-2)6-7-17(9-4-5-9)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyBOAWNPMIEUGUOO-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate 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 ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate (CID 55145470) is ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate is CCOC(=O)C(CCN(CC(F)(F)F)C1CC1)NC.
What is the InChIKey of ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate?
The InChIKey is BOAWNPMIEUGUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(16-2)6-7-17(9-4-5-9)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3.
What are the key properties of ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate?
ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate has a molecular weight of 282.31 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate is sourced from PubChem (CID 55145470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).