tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate

C20H24F4N2O4 — CID 155146435

IUPACtert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
SMILESCOC(=O)N(C1CN(C(=O)OC(C)(C)C)C1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24F4N2O4/c1-18(2,3)30-16(27)25-10-13(11-25)26(17(28)29-4)19(7-8-19)12-5-6-15(21)14(9-12)20(22,23)24/h5-6,9,13H,7-8,10-11H2,1-4H3
InChIKeyBSDNKBMENPMBQA-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate (PubChem CID 155146435) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
PubChem CID155146435
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate
SMILESCOC(=O)N(C1CN(C(=O)OC(C)(C)C)C1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H24F4N2O4/c1-18(2,3)30-16(27)25-10-13(11-25)26(17(28)29-4)19(7-8-19)12-5-6-15(21)14(9-12)20(22,23)24/h5-6,9,13H,7-8,10-11H2,1-4H3
InChIKeyBSDNKBMENPMBQA-UHFFFAOYSA-N
XLogP4.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate
CID 155699172
tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 155699119
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
(3R)-3-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 155146211
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 141457664
methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclobutyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 163218541
ethyl N-(2-amino-2-methylpropyl)-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
CID 155699138
(2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]methyl-sulfinoamino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine
CID 175590052
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 90169799
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
CID 155146297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate (CID 155146435) is tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate is COC(=O)N(C1CN(C(=O)OC(C)(C)C)C1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is BSDNKBMENPMBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N2O4/c1-18(2,3)30-16(27)25-10-13(11-25)26(17(28)29-4)19(7-8-19)12-5-6-15(21)14(9-12)20(22,23)24/h5-6,9,13H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 432.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methoxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 155146435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).