methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate

C11H13NO5S — CID 86623479

IUPACmethyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C11H13NO5S/c1-16-8-4-3-5-9(6-8)18(14,15)12-7-10(12)11(13)17-2/h3-6,10H,7H2,1-2H3
InChIKeyBFDWBQZOEQUYGT-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.24
Rot. Bonds4

About methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate

methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 86623479) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
PubChem CID86623479
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C11H13NO5S/c1-16-8-4-3-5-9(6-8)18(14,15)12-7-10(12)11(13)17-2/h3-6,10H,7H2,1-2H3
InChIKeyBFDWBQZOEQUYGT-UHFFFAOYSA-N
XLogP0.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate
CID 154726937
methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
CID 166643397
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate (CID 86623479) is methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate is COC(=O)C1CN1S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is BFDWBQZOEQUYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-16-8-4-3-5-9(6-8)18(14,15)12-7-10(12)11(13)17-2/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate?
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 86623479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).