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

C12H16N2O4 — CID 118348003

IUPACethyl 4-amino-2-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(CCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-2-18-12(15)11(7-8-13)9-3-5-10(6-4-9)14(16)17/h3-6,11H,2,7-8,13H2,1H3
InChIKeyJLHFCWACIJYCAY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.59
Rot. Bonds6

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

ethyl 4-amino-2-(4-nitrophenyl)butanoate (PubChem CID 118348003) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-nitrophenyl)butanoate
PubChem CID118348003
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 4-amino-2-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(CCN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-2-18-12(15)11(7-8-13)9-3-5-10(6-4-9)14(16)17/h3-6,11H,2,7-8,13H2,1H3
InChIKeyJLHFCWACIJYCAY-UHFFFAOYSA-N
XLogP1.59
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-(4-nitrophenyl)-8-phenylsulfanyloctanoate
CID 10318880
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
CID 141412342
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-nitrophenyl)butanoate?
The IUPAC name of ethyl 4-amino-2-(4-nitrophenyl)butanoate (CID 118348003) is ethyl 4-amino-2-(4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-2-(4-nitrophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-2-(4-nitrophenyl)butanoate is CCOC(=O)C(CCN)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-amino-2-(4-nitrophenyl)butanoate?
The InChIKey is JLHFCWACIJYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-12(15)11(7-8-13)9-3-5-10(6-4-9)14(16)17/h3-6,11H,2,7-8,13H2,1H3.
What are the key properties of ethyl 4-amino-2-(4-nitrophenyl)butanoate?
ethyl 4-amino-2-(4-nitrophenyl)butanoate has a molecular weight of 252.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-nitrophenyl)butanoate is sourced from PubChem (CID 118348003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).