methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate

C8H9NO6 — CID 54742951

IUPACmethyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(OC(C)=O)c(O)c1O
InChIInChI=1S/C8H9NO6/c1-3(10)15-7-6(12)5(11)4(9-7)8(13)14-2/h9,11-12H,1-2H3
InChIKeyDJQNITVOCOTWNI-UHFFFAOYSA-N
MW215.16 g/mol
LogP0.14
Rot. Bonds2

About methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate

methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate (PubChem CID 54742951) has the molecular formula C8H9NO6 and a molecular weight of 215.16 g/mol. Its IUPAC name is methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate
PubChem CID54742951
Molecular FormulaC8H9NO6
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Namemethyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(OC(C)=O)c(O)c1O
InChIInChI=1S/C8H9NO6/c1-3(10)15-7-6(12)5(11)4(9-7)8(13)14-2/h9,11-12H,1-2H3
InChIKeyDJQNITVOCOTWNI-UHFFFAOYSA-N
XLogP0.14
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate
CID 14569483
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
CID 13152807
dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 11004400
ethane;methyl 6-hydroxy-5-oxo-8H-imidazo[1,2-a]pyrimidine-7-carboxylate
CID 143705018
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl acetate;ruthenium
CID 160799101
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 3-acetamido-4,7-dimethyl-1H-indole-2-carboxylate
CID 54254134
dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
CID 3573953
methyl 8-hydroxy-5-sulfanylidene-6H-1,6-naphthyridine-7-carboxylate
CID 142807728
ethane;methyl 5-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 170711792

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate (CID 54742951) is methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(OC(C)=O)c(O)c1O.
What is the InChIKey of methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate?
The InChIKey is DJQNITVOCOTWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6/c1-3(10)15-7-6(12)5(11)4(9-7)8(13)14-2/h9,11-12H,1-2H3.
What are the key properties of methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate?
methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate has a molecular weight of 215.16 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-3,4-dihydroxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54742951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).