tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate

C21H23F3N4O4 — CID 178148027

IUPACtert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(C(F)(F)F)ccc3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H23F3N4O4/c1-20(2,3)32-19(29)27-11-10-14(12-27)13-4-6-15(7-5-13)25-18-16(28(30)31)8-9-17(26-18)21(22,23)24/h4-9,14H,10-12H2,1-3H3,(H,25,26)
InChIKeyAJTBZICEPZEFSC-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate (PubChem CID 178148027) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
PubChem CID178148027
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Nametert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(C(F)(F)F)ccc3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H23F3N4O4/c1-20(2,3)32-19(29)27-11-10-14(12-27)13-4-6-15(7-5-13)25-18-16(28(30)31)8-9-17(26-18)21(22,23)24/h4-9,14H,10-12H2,1-3H3,(H,25,26)
InChIKeyAJTBZICEPZEFSC-UHFFFAOYSA-N
XLogP5.48
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate (CID 178148027) is tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(C(F)(F)F)ccc3[N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is AJTBZICEPZEFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-20(2,3)32-19(29)27-11-10-14(12-27)13-4-6-15(7-5-13)25-18-16(28(30)31)8-9-17(26-18)21(22,23)24/h4-9,14H,10-12H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178148027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).