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

C12H16N2O5 — CID 63039415

IUPACethyl 2-amino-4-(4-nitrophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(15)11(13)7-8-19-10-5-3-9(4-6-10)14(16)17/h3-6,11H,2,7-8,13H2,1H3
InChIKeyKANGDOSZOUCJSB-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.25
Rot. Bonds7

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

ethyl 2-amino-4-(4-nitrophenoxy)butanoate (PubChem CID 63039415) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-nitrophenoxy)butanoate
PubChem CID63039415
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-amino-4-(4-nitrophenoxy)butanoate
SMILESCCOC(=O)C(N)CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(15)11(13)7-8-19-10-5-3-9(4-6-10)14(16)17/h3-6,11H,2,7-8,13H2,1H3
InChIKeyKANGDOSZOUCJSB-UHFFFAOYSA-N
XLogP1.25
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.25
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'}

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Related Compounds

ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
CID 121451855
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-nitrophenoxy)butanoate?
The IUPAC name of ethyl 2-amino-4-(4-nitrophenoxy)butanoate (CID 63039415) is ethyl 2-amino-4-(4-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(4-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 2-amino-4-(4-nitrophenoxy)butanoate is CCOC(=O)C(N)CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-amino-4-(4-nitrophenoxy)butanoate?
The InChIKey is KANGDOSZOUCJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-2-18-12(15)11(13)7-8-19-10-5-3-9(4-6-10)14(16)17/h3-6,11H,2,7-8,13H2,1H3.
What are the key properties of ethyl 2-amino-4-(4-nitrophenoxy)butanoate?
ethyl 2-amino-4-(4-nitrophenoxy)butanoate has a molecular weight of 268.27 g/mol, XLogP of 1.25, 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-(4-nitrophenoxy)butanoate is sourced from PubChem (CID 63039415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).