ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate

C12H13NO5 — CID 171866227

IUPACethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(N=C=O)c1
InChIInChI=1S/C12H13NO5/c1-2-18-12(17)11(16)10(15)8-4-3-5-9(6-8)13-7-14/h3-6,10-11,15-16H,2H2,1H3
InChIKeyQJIHARCPJLIFEU-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.61
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate

ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate (PubChem CID 171866227) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
PubChem CID171866227
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(N=C=O)c1
InChIInChI=1S/C12H13NO5/c1-2-18-12(17)11(16)10(15)8-4-3-5-9(6-8)13-7-14/h3-6,10-11,15-16H,2H2,1H3
InChIKeyQJIHARCPJLIFEU-UHFFFAOYSA-N
XLogP0.61
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
CID 170828162
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate (CID 171866227) is ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate is CCOC(=O)C(O)C(O)c1cccc(N=C=O)c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate?
The InChIKey is QJIHARCPJLIFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-18-12(17)11(16)10(15)8-4-3-5-9(6-8)13-7-14/h3-6,10-11,15-16H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate?
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate has a molecular weight of 251.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate is sourced from PubChem (CID 171866227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).