methyl 4-azido-2-methyl-4-phenylbutanoate

C12H15N3O2 — CID 59324356

IUPACmethyl 4-azido-2-methyl-4-phenylbutanoate
SMILESCOC(=O)C(C)CC(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H15N3O2/c1-9(12(16)17-2)8-11(14-15-13)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyMTOSWVJQIHAQNG-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-azido-2-methyl-4-phenylbutanoate

methyl 4-azido-2-methyl-4-phenylbutanoate (PubChem CID 59324356) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-azido-2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-azido-2-methyl-4-phenylbutanoate
PubChem CID59324356
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 4-azido-2-methyl-4-phenylbutanoate
SMILESCOC(=O)C(C)CC(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H15N3O2/c1-9(12(16)17-2)8-11(14-15-13)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyMTOSWVJQIHAQNG-UHFFFAOYSA-N
XLogP3.24
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4-azido-2-methyl-4-phenylbutanoate?
The IUPAC name of methyl 4-azido-2-methyl-4-phenylbutanoate (CID 59324356) is methyl 4-azido-2-methyl-4-phenylbutanoate.
What is the SMILES notation for methyl 4-azido-2-methyl-4-phenylbutanoate?
The canonical SMILES for methyl 4-azido-2-methyl-4-phenylbutanoate is COC(=O)C(C)CC(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl 4-azido-2-methyl-4-phenylbutanoate?
The InChIKey is MTOSWVJQIHAQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(12(16)17-2)8-11(14-15-13)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of methyl 4-azido-2-methyl-4-phenylbutanoate?
methyl 4-azido-2-methyl-4-phenylbutanoate has a molecular weight of 233.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-2-methyl-4-phenylbutanoate is sourced from PubChem (CID 59324356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).