ethyl (2S)-2-nitro-2-phenylpropanoate

C11H13NO4 — CID 129363800

IUPACethyl (2S)-2-nitro-2-phenylpropanoate
SMILESCCOC(=O)[C@](C)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-16-10(13)11(2,12(14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1
InChIKeyAMASVTILLYGEAP-NSHDSACASA-N
MW223.23 g/mol
LogP1.74
Rot. Bonds4

About ethyl (2S)-2-nitro-2-phenylpropanoate

ethyl (2S)-2-nitro-2-phenylpropanoate (PubChem CID 129363800) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is ethyl (2S)-2-nitro-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-nitro-2-phenylpropanoate
PubChem CID129363800
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameethyl (2S)-2-nitro-2-phenylpropanoate
SMILESCCOC(=O)[C@](C)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-3-16-10(13)11(2,12(14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1
InChIKeyAMASVTILLYGEAP-NSHDSACASA-N
XLogP1.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.74
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-amino-2-phenylpropanoate
CID 86615568
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-nitro-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-nitro-2-phenylpropanoate (CID 129363800) is ethyl (2S)-2-nitro-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-nitro-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-nitro-2-phenylpropanoate is CCOC(=O)[C@](C)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-nitro-2-phenylpropanoate?
The InChIKey is AMASVTILLYGEAP-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-16-10(13)11(2,12(14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-nitro-2-phenylpropanoate?
ethyl (2S)-2-nitro-2-phenylpropanoate has a molecular weight of 223.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-nitro-2-phenylpropanoate is sourced from PubChem (CID 129363800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).