ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate

C8H15N3O4S — CID 150773857

IUPACethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCN=[N+]=[N-])S(C)(=O)=O
InChIInChI=1S/C8H15N3O4S/c1-4-15-7(12)8(2,16(3,13)14)5-6-10-11-9/h4-6H2,1-3H3
InChIKeyKALBNOBPBVNREE-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.05
Rot. Bonds6

About ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate

ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate (PubChem CID 150773857) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
PubChem CID150773857
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Nameethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCN=[N+]=[N-])S(C)(=O)=O
InChIInChI=1S/C8H15N3O4S/c1-4-15-7(12)8(2,16(3,13)14)5-6-10-11-9/h4-6H2,1-3H3
InChIKeyKALBNOBPBVNREE-UHFFFAOYSA-N
XLogP1.05
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
CID 71477709
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
diethyl 2-acetamido-2-(4-azidobutyl)propanedioate
CID 86637846
ethyl 13-azido-2,2-difluoro-4-iodotridecanoate
CID 162415152
ethyl 3-acetamido-6-azido-3-methylhexanoate
CID 123886364
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 67248478
azidoethane;methanesulfonic acid
CID 123670862

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate (CID 150773857) is ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCN=[N+]=[N-])S(C)(=O)=O.
What is the InChIKey of ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is KALBNOBPBVNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-4-15-7(12)8(2,16(3,13)14)5-6-10-11-9/h4-6H2,1-3H3.
What are the key properties of ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 249.29 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 150773857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).