ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate

C13H17NO5 — CID 129379762

IUPACethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5/c1-3-18-12(9-13(15)19-4-2)10-5-7-11(8-6-10)14(16)17/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyFQHZNFIKDSJAIM-GFCCVEGCSA-N
MW267.28 g/mol
LogP2.63
Rot. Bonds7

About ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate

ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate (PubChem CID 129379762) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
PubChem CID129379762
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C[C@@H](OCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5/c1-3-18-12(9-13(15)19-4-2)10-5-7-11(8-6-10)14(16)17/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyFQHZNFIKDSJAIM-GFCCVEGCSA-N
XLogP2.63
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
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 3-dimorpholin-4-ylphosphoryloxy-3-(4-nitrophenyl)propanoate
CID 10027102
ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
CID 10343231
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
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
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate (CID 129379762) is ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate is CCOC(=O)C[C@@H](OCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate?
The InChIKey is FQHZNFIKDSJAIM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-18-12(9-13(15)19-4-2)10-5-7-11(8-6-10)14(16)17/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate?
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate has a molecular weight of 267.28 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 129379762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).