ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate

C17H21F3N2O6 — CID 40560100

IUPACethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
SMILESCCOC(=O)N[C@](Nc1ccc(C(=O)OCC)cc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H21F3N2O6/c1-4-26-13(23)11-7-9-12(10-8-11)21-16(17(18,19)20,14(24)27-5-2)22-15(25)28-6-3/h7-10,21H,4-6H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyBKZGIBVURIKADK-MRXNPFEDSA-N
MW406.36 g/mol
LogP2.84
Rot. Bonds8

About ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate

ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate (PubChem CID 40560100) has the molecular formula C17H21F3N2O6 and a molecular weight of 406.36 g/mol. Its IUPAC name is ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
PubChem CID40560100
Molecular FormulaC17H21F3N2O6
Molecular Weight406.36 g/mol
Exact Mass406.14
IUPAC Nameethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
SMILESCCOC(=O)N[C@](Nc1ccc(C(=O)OCC)cc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H21F3N2O6/c1-4-26-13(23)11-7-9-12(10-8-11)21-16(17(18,19)20,14(24)27-5-2)22-15(25)28-6-3/h7-10,21H,4-6H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyBKZGIBVURIKADK-MRXNPFEDSA-N
XLogP2.84
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
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 (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate
CID 71672336
ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
CID 23623126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate (CID 40560100) is ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate is CCOC(=O)N[C@](Nc1ccc(C(=O)OCC)cc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate?
The InChIKey is BKZGIBVURIKADK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21F3N2O6/c1-4-26-13(23)11-7-9-12(10-8-11)21-16(17(18,19)20,14(24)27-5-2)22-15(25)28-6-3/h7-10,21H,4-6H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate?
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate has a molecular weight of 406.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 40560100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).