ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate

C17H21F3N2O3 — CID 3590464

IUPACethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O3/c1-3-14(23)21-16(17(18,19)20,15(24)25-4-2)22-10-9-12-7-5-6-8-13(12)11-22/h5-8H,3-4,9-11H2,1-2H3,(H,21,23)
InChIKeyKQCGOPAOIXLBDC-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate

ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 3590464) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID3590464
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O3/c1-3-14(23)21-16(17(18,19)20,15(24)25-4-2)22-10-9-12-7-5-6-8-13(12)11-22/h5-8H,3-4,9-11H2,1-2H3,(H,21,23)
InChIKeyKQCGOPAOIXLBDC-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate with MolForge

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Related Compounds

Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate
CID 389129
ethyl 2-(acetylamino)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-3,3,3-trifluoropropanoate
CID 658739
ethyl 3,3,3-trifluoro-2-[(2-phenylethyl)amino]-N-propanoylalaninate
CID 4304978
Ethyl 2-acetamido-3,3,3-trifluoro-2-(phenethylamino)propanoate
CID 2817882
Propanoic acid, 3,3,3-trifluoro-2-[[2-(2-fluorophenyl)ethyl]amino]-2-[(1-oxopropyl)amino]-, ethyl ester
CID 3663845
Ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate
CID 3697926
3,3,3-Trifluoro-2-[2-(4-fluoro-phenyl)-ethylamino]-2-propionylamino-propionic acid ethyl ester
CID 3851189
Ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802321
5,8-difluoro-N-[2-(2-methoxyethoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71923072
Ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 389135
Ethyl 2-acetamido-2-(benzylamino)-3,3,3-trifluoropropionate
CID 562121
methyl (2S)-2-[3,4-dihydro-1H-isoquinoline-2-carbonyl(trifluoromethyl)amino]propanoate
CID 146167456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 3590464) is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is KQCGOPAOIXLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-3-14(23)21-16(17(18,19)20,15(24)25-4-2)22-10-9-12-7-5-6-8-13(12)11-22/h5-8H,3-4,9-11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 358.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 3590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).