methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate

C13H18N4O3 — CID 66190623

IUPACmethyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
SMILESCCC(NCCN=[N+]=[N-])(C(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C13H18N4O3/c1-3-13(12(19)20-2,15-8-9-16-17-14)10-4-6-11(18)7-5-10/h4-7,15,18H,3,8-9H2,1-2H3
InChIKeyBQFIXMKPLGPFRU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate

methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate (PubChem CID 66190623) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
PubChem CID66190623
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
SMILESCCC(NCCN=[N+]=[N-])(C(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C13H18N4O3/c1-3-13(12(19)20-2,15-8-9-16-17-14)10-4-6-11(18)7-5-10/h4-7,15,18H,3,8-9H2,1-2H3
InChIKeyBQFIXMKPLGPFRU-UHFFFAOYSA-N
XLogP2.07
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-(4-hydroxyphenyl)-2-(propylamino)butanoate
CID 60797022
2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid
CID 66190014
2-(2-azidoethylamino)-2-phenylbutanamide
CID 66191038
methyl 2-(4-methoxyphenyl)-2-(propylamino)butanoate
CID 54918211
ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811
methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate
CID 60787393
2-[2-(diethylamino)ethylamino]-2-(4-hydroxyphenyl)butanamide
CID 60997030
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
CID 54894117

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate (CID 66190623) is methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate is CCC(NCCN=[N+]=[N-])(C(=O)OC)c1ccc(O)cc1.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate?
The InChIKey is BQFIXMKPLGPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-13(12(19)20-2,15-8-9-16-17-14)10-4-6-11(18)7-5-10/h4-7,15,18H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate?
methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate has a molecular weight of 278.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 66190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).