tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C14H19NO4S — CID 10924471

IUPACtert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-5-7-11(8-6-10)20(17,18)15-9-12(15)13(16)19-14(2,3)4/h5-8,12H,9H2,1-4H3/t12-,15?/m0/s1
InChIKeyPTJUKGHBZRTRGC-SFVWDYPZSA-N
MW297.38 g/mol
LogP1.71
Rot. Bonds3

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

tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 10924471) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID10924471
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nametert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-5-7-11(8-6-10)20(17,18)15-9-12(15)13(16)19-14(2,3)4/h5-8,12H,9H2,1-4H3/t12-,15?/m0/s1
InChIKeyPTJUKGHBZRTRGC-SFVWDYPZSA-N
XLogP1.71
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.71
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

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
2-Aziridinecarboxylic acid,1-[(4-methylphenyl)sulfonyl]-2-(trifluoromethyl)-, ethyl ester, (2S)-
CID 76417292
Methyl 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481
Methyl 2-{methyl[(4-methylphenyl)sulfonyl]amino}acetate
CID 3277444
(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
CID 10105740
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Ethyl (2S)-1-(4-methylbenzene-1-sulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
CID 56837208
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
(S)-Methyl 1-tosylaziridine-2-carboxylate
CID 10445076

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 10924471) is tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is PTJUKGHBZRTRGC-SFVWDYPZSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-5-7-11(8-6-10)20(17,18)15-9-12(15)13(16)19-14(2,3)4/h5-8,12H,9H2,1-4H3/t12-,15?/m0/s1.
What are the key properties of tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 10924471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).