methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C11H11BrN2O5 — CID 178138213

IUPACmethyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(OC(C)=O)c2ncc(Br)c(=O)n21
InChIInChI=1S/C11H11BrN2O5/c1-5(15)19-8-3-7(11(17)18-2)14-9(8)13-4-6(12)10(14)16/h4,7-8H,3H2,1-2H3/t7-,8?/m0/s1
InChIKeyMUZRLIPKPDXSKL-JAMMHHFISA-N
MW331.12 g/mol
LogP0.73
Rot. Bonds2

About methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138213) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138213
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Namemethyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(OC(C)=O)c2ncc(Br)c(=O)n21
InChIInChI=1S/C11H11BrN2O5/c1-5(15)19-8-3-7(11(17)18-2)14-9(8)13-4-6(12)10(14)16/h4,7-8H,3H2,1-2H3/t7-,8?/m0/s1
InChIKeyMUZRLIPKPDXSKL-JAMMHHFISA-N
XLogP0.73
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (6S,8R)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138021
methyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138633
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138853
ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
(6S,8R)-3-amino-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178137608
methyl (6S,8R)-3-bromo-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137768
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137807
tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138005
methyl (6R)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138014
methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138053
methyl (6S)-8-acetyloxy-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
CID 178138064
methyl 3-amino-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138131

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138213) is methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1CC(OC(C)=O)c2ncc(Br)c(=O)n21.
What is the InChIKey of methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is MUZRLIPKPDXSKL-JAMMHHFISA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-5(15)19-8-3-7(11(17)18-2)14-9(8)13-4-6(12)10(14)16/h4,7-8H,3H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 331.12 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-8-acetyloxy-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).