methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate

C13H17FN4O2 — CID 66189317

IUPACmethyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(F)cc1C
InChIInChI=1S/C13H17FN4O2/c1-9-8-10(14)4-5-11(9)12(13(19)20-2)16-6-3-7-17-18-15/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyOHODEQFRXIXRHL-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate

methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate (PubChem CID 66189317) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
PubChem CID66189317
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Namemethyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(F)cc1C
InChIInChI=1S/C13H17FN4O2/c1-9-8-10(14)4-5-11(9)12(13(19)20-2)16-6-3-7-17-18-15/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyOHODEQFRXIXRHL-UHFFFAOYSA-N
XLogP2.64
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
2-(4-fluoro-2-methylphenyl)-2-(propylamino)acetamide
CID 62134138
ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate
CID 66190132
ethyl 2-(2-azidoethylamino)-2-(2-methylphenyl)acetate
CID 66190436
methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 66189224
2-(3-azidopropylamino)-2-(2-ethoxyphenyl)acetamide
CID 66165772
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate?
The IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate (CID 66189317) is methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate?
The canonical SMILES for methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate is COC(=O)C(NCCCN=[N+]=[N-])c1ccc(F)cc1C.
What is the InChIKey of methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate?
The InChIKey is OHODEQFRXIXRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-9-8-10(14)4-5-11(9)12(13(19)20-2)16-6-3-7-17-18-15/h4-5,8,12,16H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate?
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate has a molecular weight of 280.30 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate is sourced from PubChem (CID 66189317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).