[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate

C21H21F3N2O6 — CID 69008413

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N2O6/c1-11(31-19(27)12-5-7-14(8-6-12)26(29)30)18(25-20(28)32-21(2,3)4)13-9-15(22)17(24)16(23)10-13/h5-11,18H,1-4H3,(H,25,28)
InChIKeyUODYSIMXQJMAHY-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.82
Rot. Bonds6

About [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate

[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate (PubChem CID 69008413) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
PubChem CID69008413
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N2O6/c1-11(31-19(27)12-5-7-14(8-6-12)26(29)30)18(25-20(28)32-21(2,3)4)13-9-15(22)17(24)16(23)10-13/h5-11,18H,1-4H3,(H,25,28)
InChIKeyUODYSIMXQJMAHY-UHFFFAOYSA-N
XLogP4.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate (CID 69008413) is [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate is CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C(NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
The InChIKey is UODYSIMXQJMAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c1-11(31-19(27)12-5-7-14(8-6-12)26(29)30)18(25-20(28)32-21(2,3)4)13-9-15(22)17(24)16(23)10-13/h5-11,18H,1-4H3,(H,25,28).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate has a molecular weight of 454.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 69008413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).