ethyl 2-azido-3-(2-methylphenyl)butanoate

C13H17N3O2 — CID 18329037

IUPACethyl 2-azido-3-(2-methylphenyl)butanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(C)c1ccccc1C
InChIInChI=1S/C13H17N3O2/c1-4-18-13(17)12(15-16-14)10(3)11-8-6-5-7-9(11)2/h5-8,10,12H,4H2,1-3H3
InChIKeyFWPBWPXBNRTHSA-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-azido-3-(2-methylphenyl)butanoate

ethyl 2-azido-3-(2-methylphenyl)butanoate (PubChem CID 18329037) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 2-azido-3-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-azido-3-(2-methylphenyl)butanoate
PubChem CID18329037
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 2-azido-3-(2-methylphenyl)butanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(C)c1ccccc1C
InChIInChI=1S/C13H17N3O2/c1-4-18-13(17)12(15-16-14)10(3)11-8-6-5-7-9(11)2/h5-8,10,12H,4H2,1-3H3
InChIKeyFWPBWPXBNRTHSA-UHFFFAOYSA-N
XLogP3.34
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-azido-3-(2-methylphenyl)butanoate 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

Ethyl 3-phenyl-DL-alaninate
CID 102688
Phenylalanine ethyl ester
CID 76506
Phenylalanine, ethyl ester, hydrochloride (1:1)
CID 11333687
Alanine, 3-phenyl-, octyl ester, hydrochloride, DL-
CID 206300
Heptyl phenylalaninate--hydrogen chloride (1/1)
CID 3071077
Ethyl L-phenylalaninate hydrochloride
CID 165085
Methyl 2-isocyano-3-phenylpropanoate
CID 2734779
tert-Butyl 2-isocyano-3-phenylpropionate
CID 2769436
(S)-ethyl 2-amino-4-phenylbutanoate hydrochloride
CID 2734606
Ethyl 2-amino-4-phenylbutanoate
CID 4646380
Hexyl 2-amino-3-phenylpropanoate
CID 5276849
Butyric acid, 2-amino-4-phenyl-, hexyl ester, hydrochloride, DL-
CID 3071079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-3-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 2-azido-3-(2-methylphenyl)butanoate (CID 18329037) is ethyl 2-azido-3-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 2-azido-3-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 2-azido-3-(2-methylphenyl)butanoate is CCOC(=O)C(N=[N+]=[N-])C(C)c1ccccc1C.
What is the InChIKey of ethyl 2-azido-3-(2-methylphenyl)butanoate?
The InChIKey is FWPBWPXBNRTHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-18-13(17)12(15-16-14)10(3)11-8-6-5-7-9(11)2/h5-8,10,12H,4H2,1-3H3.
What are the key properties of ethyl 2-azido-3-(2-methylphenyl)butanoate?
ethyl 2-azido-3-(2-methylphenyl)butanoate has a molecular weight of 247.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3-(2-methylphenyl)butanoate is sourced from PubChem (CID 18329037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).