ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate

C12H15NO7 — CID 122678400

IUPACethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO7/c1-3-20-12(16)11(15)10(14)8-5-4-7(19-2)6-9(8)13(17)18/h4-6,10-11,14-15H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyQKHKSPRPACFJBA-WDEREUQCSA-N
MW285.25 g/mol
LogP0.56
Rot. Bonds6

About ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate

ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate (PubChem CID 122678400) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
PubChem CID122678400
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Nameethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO7/c1-3-20-12(16)11(15)10(14)8-5-4-7(19-2)6-9(8)13(17)18/h4-6,10-11,14-15H,3H2,1-2H3/t10-,11+/m0/s1
InChIKeyQKHKSPRPACFJBA-WDEREUQCSA-N
XLogP0.56
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
CID 144958620
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate (CID 122678400) is ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate is CCOC(=O)[C@H](O)[C@@H](O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate?
The InChIKey is QKHKSPRPACFJBA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15NO7/c1-3-20-12(16)11(15)10(14)8-5-4-7(19-2)6-9(8)13(17)18/h4-6,10-11,14-15H,3H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate?
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate has a molecular weight of 285.25 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 122678400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).