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

C16H22F3N3O3 — CID 59293613

IUPACtert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1
InChIInChI=1S/C16H22F3N3O3/c1-15(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/h6-7,10H,4-5,8,20-21H2,1-3H3/t10-/m1/s1
InChIKeyVILONDWFCAFQMY-SNVBAGLBSA-N
MW361.36 g/mol
LogP3.26
Rot. Bonds2

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

tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293613) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293613
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1
InChIInChI=1S/C16H22F3N3O3/c1-15(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/h6-7,10H,4-5,8,20-21H2,1-3H3/t10-/m1/s1
InChIKeyVILONDWFCAFQMY-SNVBAGLBSA-N
XLogP3.26
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate 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;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol
CID 158989896
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
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 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293613) is tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.
What is the InChIKey of tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is VILONDWFCAFQMY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(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/h6-7,10H,4-5,8,20-21H2,1-3H3/t10-/m1/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-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 59293613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).