tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate

C14H18FNO4S — CID 53425264

IUPACtert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyPBGXIMKODXATQR-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate (PubChem CID 53425264) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate
PubChem CID53425264
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Nametert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyPBGXIMKODXATQR-UHFFFAOYSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate (CID 53425264) is tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate?
The InChIKey is PBGXIMKODXATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)sulfonylazetidine-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.22, 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-fluorophenyl)sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 53425264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).