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

C24H24F3N3O7 — CID 67418782

IUPACmethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H24F3N3O7/c1-24(2,3)37-23(33)28-18-11-29(19-6-5-12(22(32)36-4)7-20(19)30(34)35)21(31)9-14(18)13-8-16(26)17(27)10-15(13)25/h5-8,10,14,18H,9,11H2,1-4H3,(H,28,33)
InChIKeyXUTFADYWVXLHHW-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.21
Rot. Bonds5

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

methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate (PubChem CID 67418782) has the molecular formula C24H24F3N3O7 and a molecular weight of 523.46 g/mol. Its IUPAC name is methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate
PubChem CID67418782
Molecular FormulaC24H24F3N3O7
Molecular Weight523.46 g/mol
Exact Mass523.16
IUPAC Namemethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H24F3N3O7/c1-24(2,3)37-23(33)28-18-11-29(19-6-5-12(22(32)36-4)7-20(19)30(34)35)21(31)9-14(18)13-8-16(26)17(27)10-15(13)25/h5-8,10,14,18H,9,11H2,1-4H3,(H,28,33)
InChIKeyXUTFADYWVXLHHW-UHFFFAOYSA-N
XLogP4.21
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate (CID 67418782) is methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate?
The InChIKey is XUTFADYWVXLHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O7/c1-24(2,3)37-23(33)28-18-11-29(19-6-5-12(22(32)36-4)7-20(19)30(34)35)21(31)9-14(18)13-8-16(26)17(27)10-15(13)25/h5-8,10,14,18H,9,11H2,1-4H3,(H,28,33).
What are the key properties of methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate?
methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate has a molecular weight of 523.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 67418782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).