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

C11H13NO6 — CID 11149499

IUPACethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6/c1-2-18-11(15)10(14)9(13)7-3-5-8(6-4-7)12(16)17/h3-6,9-10,13-14H,2H2,1H3/t9-,10+/m1/s1
InChIKeyOQPPQWYOCYMINO-ZJUUUORDSA-N
MW255.23 g/mol
LogP0.55
Rot. Bonds5

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

ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate (PubChem CID 11149499) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
PubChem CID11149499
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Nameethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6/c1-2-18-11(15)10(14)9(13)7-3-5-8(6-4-7)12(16)17/h3-6,9-10,13-14H,2H2,1H3/t9-,10+/m1/s1
InChIKeyOQPPQWYOCYMINO-ZJUUUORDSA-N
XLogP0.55
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate
CID 40525520
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate (CID 11149499) is ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@@H](O)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate?
The InChIKey is OQPPQWYOCYMINO-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO6/c1-2-18-11(15)10(14)9(13)7-3-5-8(6-4-7)12(16)17/h3-6,9-10,13-14H,2H2,1H3/t9-,10+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate?
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate has a molecular weight of 255.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 11149499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).