tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate

C17H23Cl2NO4S — CID 86722612

IUPACtert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(CS(C)(=O)=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO4S/c1-17(2,3)24-16(21)20-8-12(9-20)13(10-25(4,22)23)11-5-6-14(18)15(19)7-11/h5-7,12-13H,8-10H2,1-4H3
InChIKeySKIIRJICVXLLCU-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate

tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate (PubChem CID 86722612) has the molecular formula C17H23Cl2NO4S and a molecular weight of 408.35 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate
PubChem CID86722612
Molecular FormulaC17H23Cl2NO4S
Molecular Weight408.35 g/mol
Exact Mass407.07
IUPAC Nametert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(CS(C)(=O)=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO4S/c1-17(2,3)24-16(21)20-8-12(9-20)13(10-25(4,22)23)11-5-6-14(18)15(19)7-11/h5-7,12-13H,8-10H2,1-4H3
InChIKeySKIIRJICVXLLCU-UHFFFAOYSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate (CID 86722612) is tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(CS(C)(=O)=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate?
The InChIKey is SKIIRJICVXLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4S/c1-17(2,3)24-16(21)20-8-12(9-20)13(10-25(4,22)23)11-5-6-14(18)15(19)7-11/h5-7,12-13H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate has a molecular weight of 408.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]azetidine-1-carboxylate is sourced from PubChem (CID 86722612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).