tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium

C35H48F7N4O8Pd- — CID 159108474

IUPACtert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium
SMILESCC(C)(C)OC(=O)N1CCCC1CO.CC(C)(C)OC(=O)N1CCCC1COc1ccc(C(F)(F)F)cc1N.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.[CH3-].[Pd]
InChIInChI=1S/C17H23F3N2O3.C10H19NO3.C7H3F4NO2.CH3.Pd/c1-16(2,3)25-15(23)22-8-4-5-12(22)10-24-14-7-6-11(9-13(14)21)17(18,19)20;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;;/h6-7,9,12H,4-5,8,10,21H2,1-3H3;8,12H,4-7H2,1-3H3;1-3H;1H3;/q;;;-1;
InChIKeyXTZDJSYVRHJLEF-UHFFFAOYSA-N
MW892.19 g/mol
LogP8.64
Rot. Bonds5

About tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium

tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium (PubChem CID 159108474) has the molecular formula C35H48F7N4O8Pd- and a molecular weight of 892.19 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium.

Molecular Properties

Compound Nametert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium
PubChem CID159108474
Molecular FormulaC35H48F7N4O8Pd-
Molecular Weight892.19 g/mol
Exact Mass891.24
IUPAC Nametert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium
SMILESCC(C)(C)OC(=O)N1CCCC1CO.CC(C)(C)OC(=O)N1CCCC1COc1ccc(C(F)(F)F)cc1N.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.[CH3-].[Pd]
InChIInChI=1S/C17H23F3N2O3.C10H19NO3.C7H3F4NO2.CH3.Pd/c1-16(2,3)25-15(23)22-8-4-5-12(22)10-24-14-7-6-11(9-13(14)21)17(18,19)20;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;;/h6-7,9,12H,4-5,8,10,21H2,1-3H3;8,12H,4-7H2,1-3H3;1-3H;1H3;/q;;;-1;
InChIKeyXTZDJSYVRHJLEF-UHFFFAOYSA-N
XLogP8.64
TPSA157.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.19
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
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CID 162029608
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CID 69019989
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
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CID 160894494
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 140929453
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl (2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001440
tert-butyl (2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;6-chloro-2-methyl-3-nitropyridine
CID 160549892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium?
The IUPAC name of tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium (CID 159108474) is tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium.
What is the SMILES notation for tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium?
The canonical SMILES for tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium is CC(C)(C)OC(=O)N1CCCC1CO.CC(C)(C)OC(=O)N1CCCC1COc1ccc(C(F)(F)F)cc1N.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.[CH3-].[Pd].
What is the InChIKey of tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium?
The InChIKey is XTZDJSYVRHJLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3.C10H19NO3.C7H3F4NO2.CH3.Pd/c1-16(2,3)25-15(23)22-8-4-5-12(22)10-24-14-7-6-11(9-13(14)21)17(18,19)20;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;;/h6-7,9,12H,4-5,8,10,21H2,1-3H3;8,12H,4-7H2,1-3H3;1-3H;1H3;/q;;;-1;.
What are the key properties of tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium?
tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium has a molecular weight of 892.19 g/mol, XLogP of 8.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-amino-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;carbanide;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;palladium is sourced from PubChem (CID 159108474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).