ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate

C15H18F4N2O4 — CID 2802322

IUPACethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)NC(NCc1ccc(F)cc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H18F4N2O4/c1-3-24-12(22)14(15(17,18)19,21-13(23)25-4-2)20-9-10-5-7-11(16)8-6-10/h5-8,20H,3-4,9H2,1-2H3,(H,21,23)
InChIKeyOVBAYXBIVLURDY-UHFFFAOYSA-N
MW366.31 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate (PubChem CID 2802322) has the molecular formula C15H18F4N2O4 and a molecular weight of 366.31 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
PubChem CID2802322
Molecular FormulaC15H18F4N2O4
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC Nameethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)NC(NCc1ccc(F)cc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H18F4N2O4/c1-3-24-12(22)14(15(17,18)19,21-13(23)25-4-2)20-9-10-5-7-11(16)8-6-10/h5-8,20H,3-4,9H2,1-2H3,(H,21,23)
InChIKeyOVBAYXBIVLURDY-UHFFFAOYSA-N
XLogP2.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
CID 3363728
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
CID 3581473
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate (CID 2802322) is ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate is CCOC(=O)NC(NCc1ccc(F)cc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
The InChIKey is OVBAYXBIVLURDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O4/c1-3-24-12(22)14(15(17,18)19,21-13(23)25-4-2)20-9-10-5-7-11(16)8-6-10/h5-8,20H,3-4,9H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate?
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate has a molecular weight of 366.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 2802322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).