tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C16H23NO4S — CID 134883969

IUPACtert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCC1C(C(=O)OC(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-6-13-14(15(18)21-16(3,4)5)17(13)22(19,20)12-9-7-11(2)8-10-12/h7-10,13-14H,6H2,1-5H3
InChIKeyRZIKPWKNVOWOOY-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 134883969) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID134883969
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nametert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCC1C(C(=O)OC(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-6-13-14(15(18)21-16(3,4)5)17(13)22(19,20)12-9-7-11(2)8-10-12/h7-10,13-14H,6H2,1-5H3
InChIKeyRZIKPWKNVOWOOY-UHFFFAOYSA-N
XLogP2.49
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
CID 10105740
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 134883969) is tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCC1C(C(=O)OC(C)(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is RZIKPWKNVOWOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-6-13-14(15(18)21-16(3,4)5)17(13)22(19,20)12-9-7-11(2)8-10-12/h7-10,13-14H,6H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 134883969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).