tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate

C19H24F4N2O2 — CID 155699119

IUPACtert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CNC1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F4N2O2/c1-17(2,3)27-16(26)25-9-6-13(25)11-24-18(7-8-18)12-4-5-15(20)14(10-12)19(21,22)23/h4-5,10,13,24H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyJJECDILPMWSILC-ZDUSSCGKSA-N
MW388.41 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 155699119) has the molecular formula C19H24F4N2O2 and a molecular weight of 388.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
PubChem CID155699119
Molecular FormulaC19H24F4N2O2
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Nametert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CNC1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H24F4N2O2/c1-17(2,3)27-16(26)25-9-6-13(25)11-24-18(7-8-18)12-4-5-15(20)14(10-12)19(21,22)23/h4-5,10,13,24H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyJJECDILPMWSILC-ZDUSSCGKSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine
CID 175590052
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
CID 155146297
(2R)-2-[[[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 155146557
tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
CID 155146435
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl 2-[[[1-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 167437749
tert-butyl 2-[[(1-ethylcyclobutyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639392
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate (CID 155699119) is tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1CNC1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is JJECDILPMWSILC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24F4N2O2/c1-17(2,3)27-16(26)25-9-6-13(25)11-24-18(7-8-18)12-4-5-15(20)14(10-12)19(21,22)23/h4-5,10,13,24H,6-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 155699119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).