methyl 1-propylsulfonylaziridine-2-carboxylate

C7H13NO4S — CID 87284941

IUPACmethyl 1-propylsulfonylaziridine-2-carboxylate
SMILESCCCS(=O)(=O)N1CC1C(=O)OC
InChIInChI=1S/C7H13NO4S/c1-3-4-13(10,11)8-5-6(8)7(9)12-2/h6H,3-5H2,1-2H3
InChIKeyAZQGGOGPANJHOS-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.42
Rot. Bonds4

About methyl 1-propylsulfonylaziridine-2-carboxylate

methyl 1-propylsulfonylaziridine-2-carboxylate (PubChem CID 87284941) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 1-propylsulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-propylsulfonylaziridine-2-carboxylate
PubChem CID87284941
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namemethyl 1-propylsulfonylaziridine-2-carboxylate
SMILESCCCS(=O)(=O)N1CC1C(=O)OC
InChIInChI=1S/C7H13NO4S/c1-3-4-13(10,11)8-5-6(8)7(9)12-2/h6H,3-5H2,1-2H3
InChIKeyAZQGGOGPANJHOS-UHFFFAOYSA-N
XLogP-0.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.42
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 1-butylsulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632656
methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 112632641
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883
methyl 1-(cyclopropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 114811635
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
methyl 4-hydroxy-1-propan-2-ylsulfonylpyrrolidine-2-carboxylate
CID 112632626
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate
CID 97027992

Frequently Asked Questions

What is the IUPAC name of methyl 1-propylsulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 1-propylsulfonylaziridine-2-carboxylate (CID 87284941) is methyl 1-propylsulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-propylsulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-propylsulfonylaziridine-2-carboxylate is CCCS(=O)(=O)N1CC1C(=O)OC.
What is the InChIKey of methyl 1-propylsulfonylaziridine-2-carboxylate?
The InChIKey is AZQGGOGPANJHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-4-13(10,11)8-5-6(8)7(9)12-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 1-propylsulfonylaziridine-2-carboxylate?
methyl 1-propylsulfonylaziridine-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propylsulfonylaziridine-2-carboxylate is sourced from PubChem (CID 87284941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).