ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate

C12H15NO5 — CID 124656085

IUPACethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
SMILESCCOC(=O)[C@@](O)(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C12H15NO5/c1-3-18-11(14)12(15,8-13(16)17)10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3/t12-/m1/s1
InChIKeyIOPMVNQTANPGDR-GFCCVEGCSA-N
MW253.25 g/mol
LogP1.02
Rot. Bonds5

About ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate

ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate (PubChem CID 124656085) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
PubChem CID124656085
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
SMILESCCOC(=O)[C@@](O)(C[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C12H15NO5/c1-3-18-11(14)12(15,8-13(16)17)10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3/t12-/m1/s1
InChIKeyIOPMVNQTANPGDR-GFCCVEGCSA-N
XLogP1.02
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.02
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 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
CID 165494415
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
CID 141091665
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl 2-hydroxy-3-nitro-2-(4-phenylcyclopenten-1-yl)propanoate
CID 122367863
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate (CID 124656085) is ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate is CCOC(=O)[C@@](O)(C[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate?
The InChIKey is IOPMVNQTANPGDR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-18-11(14)12(15,8-13(16)17)10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate?
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate has a molecular weight of 253.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate is sourced from PubChem (CID 124656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).