ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C20H23F6NO5 — CID 90247408

IUPACethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23F6NO5/c1-5-31-16(29)14(27-17(30)32-18(2,3)4)6-7-15(28)11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h8-10,14H,5-7H2,1-4H3,(H,27,30)
InChIKeyZFAQMPKWTZKEMU-UHFFFAOYSA-N
MW471.39 g/mol
LogP5.14
Rot. Bonds7

About ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 90247408) has the molecular formula C20H23F6NO5 and a molecular weight of 471.39 g/mol. Its IUPAC name is ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID90247408
Molecular FormulaC20H23F6NO5
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Nameethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCCOC(=O)C(CCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H23F6NO5/c1-5-31-16(29)14(27-17(30)32-18(2,3)4)6-7-15(28)11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h8-10,14H,5-7H2,1-4H3,(H,27,30)
InChIKeyZFAQMPKWTZKEMU-UHFFFAOYSA-N
XLogP5.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11811693
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
CID 69231081
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 90247408) is ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCOC(=O)C(CCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is ZFAQMPKWTZKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6NO5/c1-5-31-16(29)14(27-17(30)32-18(2,3)4)6-7-15(28)11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h8-10,14H,5-7H2,1-4H3,(H,27,30).
What are the key properties of ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 471.39 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 90247408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).