ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate

C16H21F3N2O3 — CID 4304978

IUPACethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-3-13(22)21-15(16(17,18)19,14(23)24-4-2)20-11-10-12-8-6-5-7-9-12/h5-9,20H,3-4,10-11H2,1-2H3,(H,21,22)
InChIKeyXRTBOANADSEVSG-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.17
Rot. Bonds8

About ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate

ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate (PubChem CID 4304978) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate
PubChem CID4304978
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nameethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-3-13(22)21-15(16(17,18)19,14(23)24-4-2)20-11-10-12-8-6-5-7-9-12/h5-9,20H,3-4,10-11H2,1-2H3,(H,21,22)
InChIKeyXRTBOANADSEVSG-UHFFFAOYSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}carbonyl)glycinate
CID 23723929
ethyl 2-(acetylamino)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-3,3,3-trifluoropropanoate
CID 658739
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-propionylamino-propionic acid ethyl ester
CID 3590464
N-(1,1,1,3,3,3-hexafluoro-2-{[3-(morpholin-4-yl)propyl]amino}propan-2-yl)-2-phenylacetamide
CID 664616
methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]propanoate
CID 943337
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
Ethyl (1,1,1,3,3,3-hexafluoro-2-(phenethylamino)propan-2-yl)carbamate
CID 1898034
(2S)-methyl 3-methyl-2-(3-(4-phenylbutan-2-yl)ureido)butanoate
CID 664807
Ethyl 2-(allylamino)-2-benzamido-3,3,3-trifluoropropanoate
CID 667373
3,3,3-Trifluoro-2-[2-(4-fluoro-phenyl)-ethylamino]-2-propionylamino-propionic acid ethyl ester
CID 3851189

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate (CID 4304978) is ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate is CCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate?
The InChIKey is XRTBOANADSEVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-3-13(22)21-15(16(17,18)19,14(23)24-4-2)20-11-10-12-8-6-5-7-9-12/h5-9,20H,3-4,10-11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate has a molecular weight of 346.35 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(2-phenylethylamino)-2-(propanoylamino)propanoate is sourced from PubChem (CID 4304978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).