methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate

C8H11NO3 — CID 45086476

IUPACmethyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1C(C)=O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-4-7(9)8(11)12-2/h3-4,7H,5H2,1-2H3
InChIKeyOKRFPHWXNYLPCS-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.05
Rot. Bonds1

About methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate

methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 45086476) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
PubChem CID45086476
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1C(C)=O
InChIInChI=1S/C8H11NO3/c1-6(10)9-5-3-4-7(9)8(11)12-2/h3-4,7H,5H2,1-2H3
InChIKeyOKRFPHWXNYLPCS-UHFFFAOYSA-N
XLogP-0.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-acetyl-2,5-dihydropyrrole-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

1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate
CID 124804572
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid
CID 56629425
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
methyl (3R)-1-acetyl-4-hydroxy-5-methylpyrrolidine-3-carboxylate
CID 54442436
methyl (2R,3S)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153578
methyl (2R,3R)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153577
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate (CID 45086476) is methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate is COC(=O)C1C=CCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is OKRFPHWXNYLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(10)9-5-3-4-7(9)8(11)12-2/h3-4,7H,5H2,1-2H3.
What are the key properties of methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate?
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 45086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).