tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate

C18H24F3NO4S — CID 68525453

IUPACtert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate
SMILESCC(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO4S/c1-12(8-13-10-22(11-13)16(23)26-17(2,3)4)27(24,25)15-7-5-6-14(9-15)18(19,20)21/h5-7,9,12-13H,8,10-11H2,1-4H3
InChIKeySZUNXFNDZVLZEL-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate

tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate (PubChem CID 68525453) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate
PubChem CID68525453
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Nametert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate
SMILESCC(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO4S/c1-12(8-13-10-22(11-13)16(23)26-17(2,3)4)27(24,25)15-7-5-6-14(9-15)18(19,20)21/h5-7,9,12-13H,8,10-11H2,1-4H3
InChIKeySZUNXFNDZVLZEL-UHFFFAOYSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl 3-[3-(3-acetylphenyl)-3,3-difluoropropyl]azetidine-1-carboxylate
CID 169313317
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864487
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 36927029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate (CID 68525453) is tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate is CC(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate?
The InChIKey is SZUNXFNDZVLZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-12(8-13-10-22(11-13)16(23)26-17(2,3)4)27(24,25)15-7-5-6-14(9-15)18(19,20)21/h5-7,9,12-13H,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate is sourced from PubChem (CID 68525453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).