ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate

C12H15NO4 — CID 129405127

IUPACethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-3-17-12(14)11(13(15)16)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyZNFHZIOYNIVGJA-LLVKDONJSA-N
MW237.25 g/mol
LogP1.75
Rot. Bonds5

About ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate

ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate (PubChem CID 129405127) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
PubChem CID129405127
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(C)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-3-17-12(14)11(13(15)16)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyZNFHZIOYNIVGJA-LLVKDONJSA-N
XLogP1.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
1-methyl-4-(2-nitrobutyl)benzene
CID 101125729
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
CID 101165855
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
CID 79495466
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate?
The IUPAC name of ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate (CID 129405127) is ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate.
What is the SMILES notation for ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate?
The canonical SMILES for ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate is CCOC(=O)[C@@H](Cc1ccc(C)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate?
The InChIKey is ZNFHZIOYNIVGJA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-17-12(14)11(13(15)16)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate?
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate has a molecular weight of 237.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate is sourced from PubChem (CID 129405127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).