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

C12H16N2O3 — CID 178138003

IUPACtert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)8-4-5-9-13-7-6-10(15)14(8)9/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyIULPCVINBFZQEW-QMMMGPOBSA-N
MW236.27 g/mol
LogP1.07
Rot. Bonds1

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

tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138003) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138003
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nametert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)8-4-5-9-13-7-6-10(15)14(8)9/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyIULPCVINBFZQEW-QMMMGPOBSA-N
XLogP1.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (6S)-4,6,7,8-tetrahydro-4-oxopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 57907453
4-Oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylic acid, (S)-
CID 57907501
tert-butyl (6S)-3-amino-8,8-difluoro-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138108
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138853
6-tert-Butyl 3-methyl (S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate
CID 54272894
4-Oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 68059052
methyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 68059136
ethyl(6S)-2-chloro-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 118106856
Sodium (S)-4-oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylate
CID 122202493
ethyl (6S)-2-iodosulfanyloxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 132047660
ethyl(6S)-2-hydroxy-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 136635866
ethyl 2-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 137098505

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138003) is tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCc2nccc(=O)n21.
What is the InChIKey of tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is IULPCVINBFZQEW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)17-11(16)8-4-5-9-13-7-6-10(15)14(8)9/h6-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).