methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate

C8H11NO3 — CID 45086472

IUPACmethyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(C(C)=O)C1
InChIInChI=1S/C8H11NO3/c1-6(10)7-3-4-9(5-7)8(11)12-2/h3H,4-5H2,1-2H3
InChIKeyHMKRZKBFOWXCEM-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.58
Rot. Bonds1

About methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate

methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 45086472) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID45086472
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(C(C)=O)C1
InChIInChI=1S/C8H11NO3/c1-6(10)7-3-4-9(5-7)8(11)12-2/h3H,4-5H2,1-2H3
InChIKeyHMKRZKBFOWXCEM-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11206174
tert-butyl 4-acetyl-5-oxo-2H-pyrrole-1-carboxylate
CID 135037539
ethyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10607977
2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10751668
1-Allyloxycarbonyl-3-acetyl-3-pyrroline
CID 15117220
1-Allyloxycarbonyl-3-acetyl-1,2,5,6-tetrahydropyridine
CID 15117225
1-(1-acetyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 23568781
ethyl 5-formyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23630916
propyl 5-formyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53730271
propan-2-yl 5-formyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53953283
methyl 5-formyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 54306098
tert-butyl (3E)-3-ethylidene-4-oxopyrrolidine-1-carboxylate
CID 89797158

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate (CID 45086472) is methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC=C(C(C)=O)C1.
What is the InChIKey of methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is HMKRZKBFOWXCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(10)7-3-4-9(5-7)8(11)12-2/h3H,4-5H2,1-2H3.
What are the key properties of methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate?
methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 45086472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).