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

C21H21F3N2O6 — CID 68911294

IUPAC[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](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)/t11-,18+/m1/s1
InChIKeyUODYSIMXQJMAHY-ZMZPIMSZSA-N
MW454.40 g/mol
LogP4.82
Rot. Bonds6

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

[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate (PubChem CID 68911294) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
PubChem CID68911294
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](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)/t11-,18+/m1/s1
InChIKeyUODYSIMXQJMAHY-ZMZPIMSZSA-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 [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate (CID 68911294) is [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
The InChIKey is UODYSIMXQJMAHY-ZMZPIMSZSA-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)/t11-,18+/m1/s1.
What are the key properties of [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate?
[(1R,2R)-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 [(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 68911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).