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

C21H21F3N2O6 — CID 68909451

IUPAC2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid
SMILESC[C@H](c1cc([N+](=O)[O-])ccc1C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N2O6/c1-10(14-9-12(26(30)31)5-6-13(14)19(27)28)18(25-20(29)32-21(2,3)4)11-7-15(22)17(24)16(23)8-11/h5-10,18H,1-4H3,(H,25,29)(H,27,28)/t10-,18-/m1/s1
InChIKeyTZJHNTHDSXBCQS-MLCYQJTMSA-N
MW454.40 g/mol
LogP5.08
Rot. Bonds6

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

2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid (PubChem CID 68909451) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid
PubChem CID68909451
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid
SMILESC[C@H](c1cc([N+](=O)[O-])ccc1C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N2O6/c1-10(14-9-12(26(30)31)5-6-13(14)19(27)28)18(25-20(29)32-21(2,3)4)11-7-15(22)17(24)16(23)8-11/h5-10,18H,1-4H3,(H,25,29)(H,27,28)/t10-,18-/m1/s1
InChIKeyTZJHNTHDSXBCQS-MLCYQJTMSA-N
XLogP5.08
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
CID 127048917
tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate
CID 127052962
4-Nitro-3-[1-[3-[4-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 18680888
4-Nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 18681174
Methyl 4-[5-[(tert-butoxycarbonyl)amino]-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-nitrobenzoate
CID 67418782
[(1R,2R)-2-tert-butoxycarbonylamino-1-methyl-2-(3,4,5-trifluorophenyl)ethyl]4-nitrobenzoate
CID 68911294
[(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
CID 69008412
[1-[(2-Methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl] 4-nitrobenzoate
CID 69008413
3-[2-[Acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]-4-nitrobenzoic acid
CID 70139300
4-Nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 70139301
4-Nitro-3-[2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 70139349
(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;4-nitrobenzoic acid
CID 72196087

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid?
The IUPAC name of 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid (CID 68909451) is 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid is C[C@H](c1cc([N+](=O)[O-])ccc1C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid?
The InChIKey is TZJHNTHDSXBCQS-MLCYQJTMSA-N. The full InChI is InChI=1S/C21H21F3N2O6/c1-10(14-9-12(26(30)31)5-6-13(14)19(27)28)18(25-20(29)32-21(2,3)4)11-7-15(22)17(24)16(23)8-11/h5-10,18H,1-4H3,(H,25,29)(H,27,28)/t10-,18-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid?
2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid has a molecular weight of 454.40 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid is sourced from PubChem (CID 68909451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).