tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene

C32H41F7N6O8 — CID 162018616

IUPACtert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.O=[N+]([O-])c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O4.C9H18N2O2.C7H3F4NO2/c1-15(2,3)26-14(23)21-7-6-11(9-21)20-10-4-5-13(22(24)25)12(8-10)16(17,18)19;1-9(2,3)13-8(12)11-5-4-7(10)6-11;8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h4-5,8,11,20H,6-7,9H2,1-3H3;7H,4-6,10H2,1-3H3;1-3H/t11-;7-;/m11./s1
InChIKeyYULJOFYFVHBFQB-SMBMNEOPSA-N
MW770.70 g/mol
LogP7.74
Rot. Bonds4

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 162018616) has the molecular formula C32H41F7N6O8 and a molecular weight of 770.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
PubChem CID162018616
Molecular FormulaC32H41F7N6O8
Molecular Weight770.70 g/mol
Exact Mass770.29
IUPAC Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.O=[N+]([O-])c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C16H20F3N3O4.C9H18N2O2.C7H3F4NO2/c1-15(2,3)26-14(23)21-7-6-11(9-21)20-10-4-5-13(22(24)25)12(8-10)16(17,18)19;1-9(2,3)13-8(12)11-5-4-7(10)6-11;8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h4-5,8,11,20H,6-7,9H2,1-3H3;7H,4-6,10H2,1-3H3;1-3H/t11-;7-;/m11./s1
InChIKeyYULJOFYFVHBFQB-SMBMNEOPSA-N
XLogP7.74
TPSA183.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.70
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride
CID 158451197
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene (CID 162018616) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.O=[N+]([O-])c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is YULJOFYFVHBFQB-SMBMNEOPSA-N. The full InChI is InChI=1S/C16H20F3N3O4.C9H18N2O2.C7H3F4NO2/c1-15(2,3)26-14(23)21-7-6-11(9-21)20-10-4-5-13(22(24)25)12(8-10)16(17,18)19;1-9(2,3)13-8(12)11-5-4-7(10)6-11;8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h4-5,8,11,20H,6-7,9H2,1-3H3;7H,4-6,10H2,1-3H3;1-3H/t11-;7-;/m11./s1.
What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene?
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene has a molecular weight of 770.70 g/mol, XLogP of 7.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 162018616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).