benzyl 2-(4-azidophenyl)-3-methylbutanoate

C18H19N3O2 — CID 12798026

IUPACbenzyl 2-(4-azidophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C18H19N3O2/c1-13(2)17(15-8-10-16(11-9-15)20-21-19)18(22)23-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3
InChIKeyAIRJFDQAJYZJFY-UHFFFAOYSA-N
MW309.37 g/mol
LogP5.11
Rot. Bonds6

About benzyl 2-(4-azidophenyl)-3-methylbutanoate

benzyl 2-(4-azidophenyl)-3-methylbutanoate (PubChem CID 12798026) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 2-(4-azidophenyl)-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-(4-azidophenyl)-3-methylbutanoate
PubChem CID12798026
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namebenzyl 2-(4-azidophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)c1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C18H19N3O2/c1-13(2)17(15-8-10-16(11-9-15)20-21-19)18(22)23-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3
InChIKeyAIRJFDQAJYZJFY-UHFFFAOYSA-N
XLogP5.11
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 55.11
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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Related Compounds

benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
CID 10849146
benzyl (2S)-2-isocyano-3-methylbutanoate
CID 25228999
(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
CID 145168958
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-2-aminopropanoate
CID 726858
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
benzyl acetate
CID 8785
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-azidophenyl)-3-methylbutanoate?
The IUPAC name of benzyl 2-(4-azidophenyl)-3-methylbutanoate (CID 12798026) is benzyl 2-(4-azidophenyl)-3-methylbutanoate.
What is the SMILES notation for benzyl 2-(4-azidophenyl)-3-methylbutanoate?
The canonical SMILES for benzyl 2-(4-azidophenyl)-3-methylbutanoate is CC(C)C(C(=O)OCc1ccccc1)c1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of benzyl 2-(4-azidophenyl)-3-methylbutanoate?
The InChIKey is AIRJFDQAJYZJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13(2)17(15-8-10-16(11-9-15)20-21-19)18(22)23-12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3.
What are the key properties of benzyl 2-(4-azidophenyl)-3-methylbutanoate?
benzyl 2-(4-azidophenyl)-3-methylbutanoate has a molecular weight of 309.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-azidophenyl)-3-methylbutanoate is sourced from PubChem (CID 12798026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).