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

C12H17N3O3 — CID 171655014

IUPACtert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCc2ncc(N)c(=O)n21
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)8-4-5-9-14-6-7(13)10(16)15(8)9/h6,8H,4-5,13H2,1-3H3/t8-/m0/s1
InChIKeyOHGYXPHURSRRHE-QMMMGPOBSA-N
MW251.29 g/mol
LogP0.65
Rot. Bonds1

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

tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 171655014) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID171655014
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCc2ncc(N)c(=O)n21
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)8-4-5-9-14-6-7(13)10(16)15(8)9/h6,8H,4-5,13H2,1-3H3/t8-/m0/s1
InChIKeyOHGYXPHURSRRHE-QMMMGPOBSA-N
XLogP0.65
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 171655014) is tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCc2ncc(N)c(=O)n21.
What is the InChIKey of tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is OHGYXPHURSRRHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)8-4-5-9-14-6-7(13)10(16)15(8)9/h6,8H,4-5,13H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.65, 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-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171655014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).