ethyl 3-acetamido-6-azido-3-methylhexanoate

C11H20N4O3 — CID 123886364

IUPACethyl 3-acetamido-6-azido-3-methylhexanoate
SMILESCCOC(=O)CC(C)(CCCN=[N+]=[N-])NC(C)=O
InChIInChI=1S/C11H20N4O3/c1-4-18-10(17)8-11(3,14-9(2)16)6-5-7-13-15-12/h4-8H2,1-3H3,(H,14,16)
InChIKeyYGUQZUOHJHRZIC-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.92
Rot. Bonds8

About ethyl 3-acetamido-6-azido-3-methylhexanoate

ethyl 3-acetamido-6-azido-3-methylhexanoate (PubChem CID 123886364) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is ethyl 3-acetamido-6-azido-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-acetamido-6-azido-3-methylhexanoate
PubChem CID123886364
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Nameethyl 3-acetamido-6-azido-3-methylhexanoate
SMILESCCOC(=O)CC(C)(CCCN=[N+]=[N-])NC(C)=O
InChIInChI=1S/C11H20N4O3/c1-4-18-10(17)8-11(3,14-9(2)16)6-5-7-13-15-12/h4-8H2,1-3H3,(H,14,16)
InChIKeyYGUQZUOHJHRZIC-UHFFFAOYSA-N
XLogP1.92
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

diethyl 2-acetamido-2-(4-azidobutyl)propanedioate
CID 86637846
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
ethyl 3-methyl-3-(methylamino)octanoate
CID 80558531
ethyl 5-azidopentanoate;prop-1-yne
CID 167542550
ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
CID 150773857
ethyl 3-methyl-3-(propylamino)pentanoate
CID 65235785
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
CID 18680185
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681
ethyl 2-anilino-6-azido-2-cyanohexanoate
CID 172561805
ethyl 13-azido-2,2-difluoro-4-iodotridecanoate
CID 162415152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-6-azido-3-methylhexanoate?
The IUPAC name of ethyl 3-acetamido-6-azido-3-methylhexanoate (CID 123886364) is ethyl 3-acetamido-6-azido-3-methylhexanoate.
What is the SMILES notation for ethyl 3-acetamido-6-azido-3-methylhexanoate?
The canonical SMILES for ethyl 3-acetamido-6-azido-3-methylhexanoate is CCOC(=O)CC(C)(CCCN=[N+]=[N-])NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-6-azido-3-methylhexanoate?
The InChIKey is YGUQZUOHJHRZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-4-18-10(17)8-11(3,14-9(2)16)6-5-7-13-15-12/h4-8H2,1-3H3,(H,14,16).
What are the key properties of ethyl 3-acetamido-6-azido-3-methylhexanoate?
ethyl 3-acetamido-6-azido-3-methylhexanoate has a molecular weight of 256.31 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-6-azido-3-methylhexanoate is sourced from PubChem (CID 123886364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).