ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate

C12H15FN4O2 — CID 79049579

IUPACethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
SMILESCCOC(=O)C(CN=[N+]=[N-])Nc1cc(C)cc(F)c1
InChIInChI=1S/C12H15FN4O2/c1-3-19-12(18)11(7-15-17-14)16-10-5-8(2)4-9(13)6-10/h4-6,11,16H,3,7H2,1-2H3
InChIKeyPYPSTZDMPXDUOX-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.79
Rot. Bonds6

About ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate

ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate (PubChem CID 79049579) has the molecular formula C12H15FN4O2 and a molecular weight of 266.28 g/mol. Its IUPAC name is ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
PubChem CID79049579
Molecular FormulaC12H15FN4O2
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Nameethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate
SMILESCCOC(=O)C(CN=[N+]=[N-])Nc1cc(C)cc(F)c1
InChIInChI=1S/C12H15FN4O2/c1-3-19-12(18)11(7-15-17-14)16-10-5-8(2)4-9(13)6-10/h4-6,11,16H,3,7H2,1-2H3
InChIKeyPYPSTZDMPXDUOX-UHFFFAOYSA-N
XLogP2.79
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
ethyl 2-(3-fluoro-5-methylanilino)-4-methoxy-4-methylpentanoate
CID 106676058
ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate
CID 66427319
3-azido-2-(4-methylanilino)propanamide
CID 66429219
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057
methyl 2-(3-fluoro-5-methylanilino)-4,4-dimethylpentanoate
CID 79049650
2-(3-fluoro-5-methylanilino)-N-propylpropanamide
CID 79055254
methyl 3-ethyl-2-(3-fluoro-5-methylanilino)pentanoate
CID 79050437
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
3-azido-2-(4-bromoanilino)propanamide
CID 66426453
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate?
The IUPAC name of ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate (CID 79049579) is ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate.
What is the SMILES notation for ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate?
The canonical SMILES for ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate is CCOC(=O)C(CN=[N+]=[N-])Nc1cc(C)cc(F)c1.
What is the InChIKey of ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate?
The InChIKey is PYPSTZDMPXDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2/c1-3-19-12(18)11(7-15-17-14)16-10-5-8(2)4-9(13)6-10/h4-6,11,16H,3,7H2,1-2H3.
What are the key properties of ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate?
ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate has a molecular weight of 266.28 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-2-(3-fluoro-5-methylanilino)propanoate is sourced from PubChem (CID 79049579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).