tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate

C19H27F3N2O3 — CID 67775565

IUPACtert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCNC[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-9-13(12-24)16(11-23-4)26-15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16,23H,9-12H2,1-4H3/t13?,16-/m1/s1
InChIKeyWLKPWZPRYXYKAD-FQNRMIAFSA-N
MW388.43 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 67775565) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID67775565
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCNC[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-9-13(12-24)16(11-23-4)26-15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16,23H,9-12H2,1-4H3/t13?,16-/m1/s1
InChIKeyWLKPWZPRYXYKAD-FQNRMIAFSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate
CID 171092842
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate (CID 67775565) is tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate is CNC[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is WLKPWZPRYXYKAD-FQNRMIAFSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-18(2,3)27-17(25)24-10-9-13(12-24)16(11-23-4)26-15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16,23H,9-12H2,1-4H3/t13?,16-/m1/s1.
What are the key properties of tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67775565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).