ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate

C13H18N2O5 — CID 63041279

IUPACethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-19-13(16)10(14)6-7-20-12-8-9(2)4-5-11(12)15(17)18/h4-5,8,10H,3,6-7,14H2,1-2H3
InChIKeyQWKBDKQRTOLVPU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.56
Rot. Bonds7

About ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate

ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate (PubChem CID 63041279) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
PubChem CID63041279
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-19-13(16)10(14)6-7-20-12-8-9(2)4-5-11(12)15(17)18/h4-5,8,10H,3,6-7,14H2,1-2H3
InChIKeyQWKBDKQRTOLVPU-UHFFFAOYSA-N
XLogP1.56
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)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

4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate?
The IUPAC name of ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate (CID 63041279) is ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate is CCOC(=O)C(N)CCOc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate?
The InChIKey is QWKBDKQRTOLVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-19-13(16)10(14)6-7-20-12-8-9(2)4-5-11(12)15(17)18/h4-5,8,10H,3,6-7,14H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate?
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate has a molecular weight of 282.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate is sourced from PubChem (CID 63041279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).