tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate

C18H26ClNO4S — CID 175975278

IUPACtert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(S(=O)(=O)C(C)(C)C)cc2Cl)C1
InChIInChI=1S/C18H26ClNO4S/c1-17(2,3)24-16(21)20-10-12(11-20)14-8-7-13(9-15(14)19)25(22,23)18(4,5)6/h7-9,12H,10-11H2,1-6H3
InChIKeyQNHRGPPBHMTZKW-UHFFFAOYSA-N
MW387.93 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate

tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate (PubChem CID 175975278) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate
PubChem CID175975278
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Nametert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(S(=O)(=O)C(C)(C)C)cc2Cl)C1
InChIInChI=1S/C18H26ClNO4S/c1-17(2,3)24-16(21)20-10-12(11-20)14-8-7-13(9-15(14)19)25(22,23)18(4,5)6/h7-9,12H,10-11H2,1-6H3
InChIKeyQNHRGPPBHMTZKW-UHFFFAOYSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-[6-(2-chloro-4-methylsulfonylphenyl)-3-pyridinyl]azetidine-1-carboxylate
CID 162745881
tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877481
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate (CID 175975278) is tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(S(=O)(=O)C(C)(C)C)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate?
The InChIKey is QNHRGPPBHMTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-17(2,3)24-16(21)20-10-12(11-20)14-8-7-13(9-15(14)19)25(22,23)18(4,5)6/h7-9,12H,10-11H2,1-6H3.
What are the key properties of tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate?
tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate has a molecular weight of 387.93 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate is sourced from PubChem (CID 175975278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).