4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate

C13H17NO6 — CID 123467015

IUPAC4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1c(O)c(C)c(C)c1O
InChIInChI=1S/C13H17NO6/c1-8-9(2)13(18)14(12(8)17)6-7-20-11(16)5-4-10(15)19-3/h4-5,17-18H,6-7H2,1-3H3
InChIKeyFNALJSLJNOEVGB-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.79
Rot. Bonds5

About 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate

4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate (PubChem CID 123467015) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate
PubChem CID123467015
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCn1c(O)c(C)c(C)c1O
InChIInChI=1S/C13H17NO6/c1-8-9(2)13(18)14(12(8)17)6-7-20-11(16)5-4-10(15)19-3/h4-5,17-18H,6-7H2,1-3H3
InChIKeyFNALJSLJNOEVGB-UHFFFAOYSA-N
XLogP0.79
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779
2-(2,5-Dihydroxypyrrol-1-yl)ethyl prop-2-enoate
CID 53937039
2-(2,5-Dihydroxypyrrol-1-yl)ethyl 2-methylprop-2-enoate
CID 54059858
1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-yl prop-2-enoate
CID 90725600
Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
CID 90875209
2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate
CID 90898708
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 90959263
2-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 90975687
[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
CID 91058886
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91096091
Tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 91131146

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate (CID 123467015) is 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCn1c(O)c(C)c(C)c1O.
What is the InChIKey of 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is FNALJSLJNOEVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-8-9(2)13(18)14(12(8)17)6-7-20-11(16)5-4-10(15)19-3/h4-5,17-18H,6-7H2,1-3H3.
What are the key properties of 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 283.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123467015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).