tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate

C12H15F2N3O3 — CID 178138108

IUPACtert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(F)(F)c2ncc(N)c(=O)n21
InChIInChI=1S/C12H15F2N3O3/c1-11(2,3)20-9(19)7-4-12(13,14)10-16-5-6(15)8(18)17(7)10/h5,7H,4,15H2,1-3H3/t7-/m0/s1
InChIKeyXKVFKZJELAGZCR-ZETCQYMHSA-N
MW287.27 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate

tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138108) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138108
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Nametert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(F)(F)c2ncc(N)c(=O)n21
InChIInChI=1S/C12H15F2N3O3/c1-11(2,3)20-9(19)7-4-12(13,14)10-16-5-6(15)8(18)17(7)10/h5,7H,4,15H2,1-3H3/t7-/m0/s1
InChIKeyXKVFKZJELAGZCR-ZETCQYMHSA-N
XLogP1.20
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137983
methyl (6S,8S)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138510
(6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138655
(6S,8R)-3-amino-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138707
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138853
tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 171655014
tert-Butyl (6S,8R)-3-amino-8-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 177848421
methyl 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137597
methyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137780
methyl (6S,8R)-3-amino-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137934
tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138003
(6S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138211

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138108) is tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC(F)(F)c2ncc(N)c(=O)n21.
What is the InChIKey of tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is XKVFKZJELAGZCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-11(2,3)20-9(19)7-4-12(13,14)10-16-5-6(15)8(18)17(7)10/h5,7H,4,15H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).