ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate

C8H15N3O4S — CID 86710224

IUPACethyl (2R)-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/t8-/m1/s1
InChIKeyKALBNOBPBVNREE-MRVPVSSYSA-N
MW249.29 g/mol
LogP1.05
Rot. Bonds6

About ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate

ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate (PubChem CID 86710224) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate
PubChem CID86710224
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Nameethyl (2R)-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/t8-/m1/s1
InChIKeyKALBNOBPBVNREE-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate (CID 86710224) is ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)[C@@](C)(CCN=[N+]=[N-])S(C)(=O)=O.
What is the InChIKey of ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is KALBNOBPBVNREE-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of ethyl (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate?
ethyl (2R)-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 (2R)-4-azido-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 86710224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).