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

C12H14BrFN2O3 — CID 178138853

IUPACtert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(F)c2ncc(Br)c(=O)n21
InChIInChI=1S/C12H14BrFN2O3/c1-12(2,3)19-11(18)8-4-7(14)9-15-5-6(13)10(17)16(8)9/h5,7-8H,4H2,1-3H3/t7?,8-/m0/s1
InChIKeyOLZHPACPLYIVHW-MQWKRIRWSA-N
MW333.16 g/mol
LogP2.30
Rot. Bonds1

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

tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138853) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138853
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Nametert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(F)c2ncc(Br)c(=O)n21
InChIInChI=1S/C12H14BrFN2O3/c1-12(2,3)19-11(18)8-4-7(14)9-15-5-6(13)10(17)16(8)9/h5,7-8H,4H2,1-3H3/t7?,8-/m0/s1
InChIKeyOLZHPACPLYIVHW-MQWKRIRWSA-N
XLogP2.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138853) is tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC(F)c2ncc(Br)c(=O)n21.
What is the InChIKey of tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is OLZHPACPLYIVHW-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-12(2,3)19-11(18)8-4-7(14)9-15-5-6(13)10(17)16(8)9/h5,7-8H,4H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 333.16 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).