tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol

C33H44F6N6O11 — CID 158989896

IUPACtert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1.CO
InChIInChI=1S/C16H18F3N3O7.C16H22F3N3O3.CH4O/c1-15(2,3)29-14(23)20-5-4-10(8-20)28-13-11(21(24)25)6-9(16(17,18)19)7-12(13)22(26)27;1-15(2,3)25-14(23)22-5-4-10(8-22)24-13-11(20)6-9(7-12(13)21)16(17,18)19;1-2/h6-7,10H,4-5,8H2,1-3H3;6-7,10H,4-5,8,20-21H2,1-3H3;2H,1H3/t2*10-;/m11./s1
InChIKeyJQAKKKMJPARCRT-KCONRHHUSA-N
MW814.73 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol

tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol (PubChem CID 158989896) has the molecular formula C33H44F6N6O11 and a molecular weight of 814.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol
PubChem CID158989896
Molecular FormulaC33H44F6N6O11
Molecular Weight814.73 g/mol
Exact Mass814.30
IUPAC Nametert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1.CO
InChIInChI=1S/C16H18F3N3O7.C16H22F3N3O3.CH4O/c1-15(2,3)29-14(23)20-5-4-10(8-20)28-13-11(21(24)25)6-9(16(17,18)19)7-12(13)22(26)27;1-15(2,3)25-14(23)22-5-4-10(8-22)24-13-11(20)6-9(7-12(13)21)16(17,18)19;1-2/h6-7,10H,4-5,8H2,1-3H3;6-7,10H,4-5,8,20-21H2,1-3H3;2H,1H3/t2*10-;/m11./s1
InChIKeyJQAKKKMJPARCRT-KCONRHHUSA-N
XLogP6.78
TPSA236.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.73
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid
CID 159015158
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 90744573
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol?
The IUPAC name of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol (CID 158989896) is tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1.CO.
What is the InChIKey of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol?
The InChIKey is JQAKKKMJPARCRT-KCONRHHUSA-N. The full InChI is InChI=1S/C16H18F3N3O7.C16H22F3N3O3.CH4O/c1-15(2,3)29-14(23)20-5-4-10(8-20)28-13-11(21(24)25)6-9(16(17,18)19)7-12(13)22(26)27;1-15(2,3)25-14(23)22-5-4-10(8-22)24-13-11(20)6-9(7-12(13)21)16(17,18)19;1-2/h6-7,10H,4-5,8H2,1-3H3;6-7,10H,4-5,8,20-21H2,1-3H3;2H,1H3/t2*10-;/m11./s1.
What are the key properties of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol?
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol has a molecular weight of 814.73 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol is sourced from PubChem (CID 158989896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).