methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate

C9H11NO4 — CID 14569483

IUPACmethyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)[nH]c1C
InChIInChI=1S/C9H11NO4/c1-5-7(9(12)13-3)4-8(10-5)14-6(2)11/h4,10H,1-3H3
InChIKeyXJENHYPFYYQVRH-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.04
Rot. Bonds2

About methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 14569483) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID14569483
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)[nH]c1C
InChIInChI=1S/C9H11NO4/c1-5-7(9(12)13-3)4-8(10-5)14-6(2)11/h4,10H,1-3H3
InChIKeyXJENHYPFYYQVRH-UHFFFAOYSA-N
XLogP1.04
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(hydroxymethyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 126836852
5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid;methyl 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 160909337
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate
CID 22213098
methyl 5-[3-(dimethylamino)propanoyl]-6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 66489711
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
CID 540545
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate (CID 14569483) is methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1cc(OC(C)=O)[nH]c1C.
What is the InChIKey of methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is XJENHYPFYYQVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-7(9(12)13-3)4-8(10-5)14-6(2)11/h4,10H,1-3H3.
What are the key properties of methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14569483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).