tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C16H20F4N2O2 — CID 66714907

IUPACtert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F4N2O2/c1-15(2,3)24-14(23)22-7-12(13(21)8-22)9-4-10(16(18,19)20)6-11(17)5-9/h4-6,12-13H,7-8,21H2,1-3H3
InChIKeyCTBJHCSYQWKWTK-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 66714907) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID66714907
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Nametert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F4N2O2/c1-15(2,3)24-14(23)22-7-12(13(21)8-22)9-4-10(16(18,19)20)6-11(17)5-9/h4-6,12-13H,7-8,21H2,1-3H3
InChIKeyCTBJHCSYQWKWTK-UHFFFAOYSA-N
XLogP3.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]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 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325
tert-butyl (3R,4S)-3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 170903499
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl (3R,4R)-3-amino-4-[3-(difluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 86337986
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 66714907) is tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)C(c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is CTBJHCSYQWKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c1-15(2,3)24-14(23)22-7-12(13(21)8-22)9-4-10(16(18,19)20)6-11(17)5-9/h4-6,12-13H,7-8,21H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 348.34 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66714907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).