methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate

C13H14O5 — CID 171864253

IUPACmethyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1cccc2c1CCC2=O
InChIInChI=1S/C13H14O5/c1-18-13(17)12(16)11(15)9-4-2-3-8-7(9)5-6-10(8)14/h2-4,11-12,15-16H,5-6H2,1H3
InChIKeyJCXQNARPDLNYKM-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.38
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate

methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate (PubChem CID 171864253) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
PubChem CID171864253
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1cccc2c1CCC2=O
InChIInChI=1S/C13H14O5/c1-18-13(17)12(16)11(15)9-4-2-3-8-7(9)5-6-10(8)14/h2-4,11-12,15-16H,5-6H2,1H3
InChIKeyJCXQNARPDLNYKM-UHFFFAOYSA-N
XLogP0.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoic acid
CID 170824156
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
CID 171864295
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
methyl (2S,3S)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoate
CID 91110567
4-(4-azido-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171879660
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
N-[2,6-di(propan-2-yl)phenyl]-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 41402308
N-methyl-1-oxo-2,3-dihydroindene-4-carboxamide
CID 130014945

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate (CID 171864253) is methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate is COC(=O)C(O)C(O)c1cccc2c1CCC2=O.
What is the InChIKey of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate?
The InChIKey is JCXQNARPDLNYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-18-13(17)12(16)11(15)9-4-2-3-8-7(9)5-6-10(8)14/h2-4,11-12,15-16H,5-6H2,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate?
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate has a molecular weight of 250.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate is sourced from PubChem (CID 171864253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).