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

C12H13NO5 — CID 171864295

IUPACmethyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1cccc2c1CNC2=O
InChIInChI=1S/C12H13NO5/c1-18-12(17)10(15)9(14)6-3-2-4-7-8(6)5-13-11(7)16/h2-4,9-10,14-15H,5H2,1H3,(H,13,16)
InChIKeyRSRDVVKOJGJYJY-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.50
Rot. Bonds3

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

methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate (PubChem CID 171864295) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
PubChem CID171864295
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1cccc2c1CNC2=O
InChIInChI=1S/C12H13NO5/c1-18-12(17)10(15)9(14)6-3-2-4-7-8(6)5-13-11(7)16/h2-4,9-10,14-15H,5H2,1H3,(H,13,16)
InChIKeyRSRDVVKOJGJYJY-UHFFFAOYSA-N
XLogP-0.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 171864253
4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717756
tert-butyl N-[3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl]carbamate
CID 171885078
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
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-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
piperidine-2,6-dione;4-propan-2-yl-2,3-dihydroisoindol-1-one
CID 156794502
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate (CID 171864295) is methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate is COC(=O)C(O)C(O)c1cccc2c1CNC2=O.
What is the InChIKey of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate?
The InChIKey is RSRDVVKOJGJYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-12(17)10(15)9(14)6-3-2-4-7-8(6)5-13-11(7)16/h2-4,9-10,14-15H,5H2,1H3,(H,13,16).
What are the key properties of methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate?
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate has a molecular weight of 251.24 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 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-dihydroisoindol-4-yl)propanoate is sourced from PubChem (CID 171864295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).