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

C19H24F3NO3 — CID 146380757

IUPACtert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
SMILESCC(=O)c1cc(C(F)(F)F)ccc1CCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24F3NO3/c1-12(24)16-9-15(19(20,21)22)8-7-14(16)6-5-13-10-23(11-13)17(25)26-18(2,3)4/h7-9,13H,5-6,10-11H2,1-4H3
InChIKeyNPUNGHXXWBKMNV-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.71
Rot. Bonds4

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

tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate (PubChem CID 146380757) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
PubChem CID146380757
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Nametert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
SMILESCC(=O)c1cc(C(F)(F)F)ccc1CCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24F3NO3/c1-12(24)16-9-15(19(20,21)22)8-7-14(16)6-5-13-10-23(11-13)17(25)26-18(2,3)4/h7-9,13H,5-6,10-11H2,1-4H3
InChIKeyNPUNGHXXWBKMNV-UHFFFAOYSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate
CID 169313317
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate (CID 146380757) is tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate is CC(=O)c1cc(C(F)(F)F)ccc1CCC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The InChIKey is NPUNGHXXWBKMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-12(24)16-9-15(19(20,21)22)8-7-14(16)6-5-13-10-23(11-13)17(25)26-18(2,3)4/h7-9,13H,5-6,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 146380757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).