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[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H22F3NO4 — CID 134900590

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-12(22-16(24)26-17(2,3)4)15(23)25-11-5-6-13-7-9-14(10-8-13)18(19,20)21/h5-10,12H,11H2,1-4H3,(H,22,24)/b6-5+
InChIKeyRXONRJOPKBKFDV-AATRIKPKSA-N
MW373.37 g/mol
LogP4.18
Rot. Bonds5

About [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134900590) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134900590
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO4/c1-12(22-16(24)26-17(2,3)4)15(23)25-11-5-6-13-7-9-14(10-8-13)18(19,20)21/h5-10,12H,11H2,1-4H3,(H,22,24)/b6-5+
InChIKeyRXONRJOPKBKFDV-AATRIKPKSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134900590) is [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)OC/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RXONRJOPKBKFDV-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-12(22-16(24)26-17(2,3)4)15(23)25-11-5-6-13-7-9-14(10-8-13)18(19,20)21/h5-10,12H,11H2,1-4H3,(H,22,24)/b6-5+.
What are the key properties of [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 373.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134900590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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