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

C17H19F4NO3 — CID 160858869

IUPACtert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F4NO3/c1-16(2,3)25-15(24)22-7-6-13(22)14(23)9-10-4-5-12(18)11(8-10)17(19,20)21/h4-5,8,13H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeySKFKFYMBABNKFQ-ZDUSSCGKSA-N
MW361.34 g/mol
LogP3.97
Rot. Bonds3

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

tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate (PubChem CID 160858869) has the molecular formula C17H19F4NO3 and a molecular weight of 361.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
PubChem CID160858869
Molecular FormulaC17H19F4NO3
Molecular Weight361.34 g/mol
Exact Mass361.13
IUPAC Nametert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F4NO3/c1-16(2,3)25-15(24)22-7-6-13(22)14(23)9-10-4-5-12(18)11(8-10)17(19,20)21/h4-5,8,13H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeySKFKFYMBABNKFQ-ZDUSSCGKSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 155699119
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 159234145
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
tert-butyl 3-[2-(furan-3-yl)acetyl]morpholine-4-carboxylate
CID 103554111
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate (CID 160858869) is tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate?
The InChIKey is SKFKFYMBABNKFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F4NO3/c1-16(2,3)25-15(24)22-7-6-13(22)14(23)9-10-4-5-12(18)11(8-10)17(19,20)21/h4-5,8,13H,6-7,9H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate has a molecular weight of 361.34 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate is sourced from PubChem (CID 160858869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).