ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate

C13H17NO5 — CID 171866592

IUPACethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)NC)cc1
InChIInChI=1S/C13H17NO5/c1-3-19-13(18)11(16)10(15)8-4-6-9(7-5-8)12(17)14-2/h4-7,10-11,15-16H,3H2,1-2H3,(H,14,17)
InChIKeyBQPNBPSZYKWLNO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.00
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate

ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate (PubChem CID 171866592) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
PubChem CID171866592
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(C(=O)NC)cc1
InChIInChI=1S/C13H17NO5/c1-3-19-13(18)11(16)10(15)8-4-6-9(7-5-8)12(17)14-2/h4-7,10-11,15-16H,3H2,1-2H3,(H,14,17)
InChIKeyBQPNBPSZYKWLNO-UHFFFAOYSA-N
XLogP0.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
CID 171866964
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
CID 171899667
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate (CID 171866592) is ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate is CCOC(=O)C(O)C(O)c1ccc(C(=O)NC)cc1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate?
The InChIKey is BQPNBPSZYKWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-13(18)11(16)10(15)8-4-6-9(7-5-8)12(17)14-2/h4-7,10-11,15-16H,3H2,1-2H3,(H,14,17).
What are the key properties of ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate?
ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate has a molecular weight of 267.28 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 171866592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).