methyl 2-azido-3-(4-methoxyphenyl)propanoate

C11H13N3O3 — CID 10444067

IUPACmethyl 2-azido-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H13N3O3/c1-16-9-5-3-8(4-6-9)7-10(13-14-12)11(15)17-2/h3-6,10H,7H2,1-2H3
InChIKeyXEIYDDDDIJGASQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-azido-3-(4-methoxyphenyl)propanoate

methyl 2-azido-3-(4-methoxyphenyl)propanoate (PubChem CID 10444067) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-azido-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-azido-3-(4-methoxyphenyl)propanoate
PubChem CID10444067
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-azido-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H13N3O3/c1-16-9-5-3-8(4-6-9)7-10(13-14-12)11(15)17-2/h3-6,10H,7H2,1-2H3
InChIKeyXEIYDDDDIJGASQ-UHFFFAOYSA-N
XLogP2.09
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 170206497
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
phenyl 2-azido-3-phenylpropanoate
CID 75291356
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate
CID 101406820
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
1-azido-3-(4-methoxyphenyl)propan-2-amine
CID 22054877

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-azido-3-(4-methoxyphenyl)propanoate (CID 10444067) is methyl 2-azido-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-azido-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-azido-3-(4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)cc1)N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-3-(4-methoxyphenyl)propanoate?
The InChIKey is XEIYDDDDIJGASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-16-9-5-3-8(4-6-9)7-10(13-14-12)11(15)17-2/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-azido-3-(4-methoxyphenyl)propanoate?
methyl 2-azido-3-(4-methoxyphenyl)propanoate has a molecular weight of 235.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10444067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).