methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate

C13H17N3O4 — CID 171880034

IUPACmethyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C13H17N3O4/c1-20-12(18)8-9-3-2-4-10(7-9)13(19)11(17)5-6-15-16-14/h2-4,7,11,13,17,19H,5-6,8H2,1H3
InChIKeyKHLDMQLGFRALLB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.50
Rot. Bonds7

About methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate

methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate (PubChem CID 171880034) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
PubChem CID171880034
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)C(O)CCN=[N+]=[N-])c1
InChIInChI=1S/C13H17N3O4/c1-20-12(18)8-9-3-2-4-10(7-9)13(19)11(17)5-6-15-16-14/h2-4,7,11,13,17,19H,5-6,8H2,1H3
InChIKeyKHLDMQLGFRALLB-UHFFFAOYSA-N
XLogP1.50
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820445
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
4-azido-1-[3-(trifluoromethylsulfanyl)phenyl]butane-1,2-diol
CID 171879992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate (CID 171880034) is methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate is COC(=O)Cc1cccc(C(O)C(O)CCN=[N+]=[N-])c1.
What is the InChIKey of methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate?
The InChIKey is KHLDMQLGFRALLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12(18)8-9-3-2-4-10(7-9)13(19)11(17)5-6-15-16-14/h2-4,7,11,13,17,19H,5-6,8H2,1H3.
What are the key properties of methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate?
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate has a molecular weight of 279.30 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate is sourced from PubChem (CID 171880034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).