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

C15H19F3N2O3 — CID 2817481

IUPACethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NCc1ccccc1)(NC(=O)CC)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-3-12(21)20-14(15(16,17)18,13(22)23-4-2)19-10-11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyIXONNDZTMVZERH-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.12
Rot. Bonds7

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

ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 2817481) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID2817481
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NCc1ccccc1)(NC(=O)CC)C(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-3-12(21)20-14(15(16,17)18,13(22)23-4-2)19-10-11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyIXONNDZTMVZERH-UHFFFAOYSA-N
XLogP2.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.12
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 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
CID 62534926
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 2817481) is ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCOC(=O)C(NCc1ccccc1)(NC(=O)CC)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is IXONNDZTMVZERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-3-12(21)20-14(15(16,17)18,13(22)23-4-2)19-10-11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 332.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 2817481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).