ethyl 2-acetyl-3-(4-nitrophenyl)butanoate

C14H17NO5 — CID 18371049

IUPACethyl 2-acetyl-3-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)13(10(3)16)9(2)11-5-7-12(8-6-11)15(18)19/h5-9,13H,4H2,1-3H3
InChIKeyUUBLIQVWNBDHKT-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-acetyl-3-(4-nitrophenyl)butanoate

ethyl 2-acetyl-3-(4-nitrophenyl)butanoate (PubChem CID 18371049) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(4-nitrophenyl)butanoate
PubChem CID18371049
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 2-acetyl-3-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)13(10(3)16)9(2)11-5-7-12(8-6-11)15(18)19/h5-9,13H,4H2,1-3H3
InChIKeyUUBLIQVWNBDHKT-UHFFFAOYSA-N
XLogP2.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
CID 102373019
ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate
CID 42643699
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(4-nitrophenyl)butanoate?
The IUPAC name of ethyl 2-acetyl-3-(4-nitrophenyl)butanoate (CID 18371049) is ethyl 2-acetyl-3-(4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 2-acetyl-3-(4-nitrophenyl)butanoate?
The canonical SMILES for ethyl 2-acetyl-3-(4-nitrophenyl)butanoate is CCOC(=O)C(C(C)=O)C(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-acetyl-3-(4-nitrophenyl)butanoate?
The InChIKey is UUBLIQVWNBDHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-14(17)13(10(3)16)9(2)11-5-7-12(8-6-11)15(18)19/h5-9,13H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-(4-nitrophenyl)butanoate?
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate has a molecular weight of 279.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(4-nitrophenyl)butanoate is sourced from PubChem (CID 18371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).