ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate

C13H18N4O4 — CID 171880385

IUPACethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
SMILESCCOC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])ccc1N
InChIInChI=1S/C13H18N4O4/c1-2-21-13(20)9-7-8(3-4-10(9)14)12(19)11(18)5-6-16-17-15/h3-4,7,11-12,18-19H,2,5-6,14H2,1H3
InChIKeyUJXFMUDIEZABMA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.54
Rot. Bonds7

About ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate

ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate (PubChem CID 171880385) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
PubChem CID171880385
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Nameethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
SMILESCCOC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])ccc1N
InChIInChI=1S/C13H18N4O4/c1-2-21-13(20)9-7-8(3-4-10(9)14)12(19)11(18)5-6-16-17-15/h3-4,7,11-12,18-19H,2,5-6,14H2,1H3
InChIKeyUJXFMUDIEZABMA-UHFFFAOYSA-N
XLogP1.54
TPSA141.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate?
The IUPAC name of ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate (CID 171880385) is ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate is CCOC(=O)c1cc(C(O)C(O)CCN=[N+]=[N-])ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate?
The InChIKey is UJXFMUDIEZABMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-21-13(20)9-7-8(3-4-10(9)14)12(19)11(18)5-6-16-17-15/h3-4,7,11-12,18-19H,2,5-6,14H2,1H3.
What are the key properties of ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate?
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate is sourced from PubChem (CID 171880385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).