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

C14H18N2O5 — CID 54272894

IUPAC6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate
SMILESCOC(=O)c1cnc2n(c1=O)[C@H](C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(19)9-5-6-10-15-7-8(12(18)20-4)11(17)16(9)10/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyRLJXFVCLRXEKOY-VIFPVBQESA-N
MW294.31 g/mol
LogP0.86
Rot. Bonds2

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

6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate (PubChem CID 54272894) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate
PubChem CID54272894
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate
SMILESCOC(=O)c1cnc2n(c1=O)[C@H](C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(19)9-5-6-10-15-7-8(12(18)20-4)11(17)16(9)10/h7,9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyRLJXFVCLRXEKOY-VIFPVBQESA-N
XLogP0.86
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate (CID 54272894) is 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate is COC(=O)c1cnc2n(c1=O)[C@H](C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is RLJXFVCLRXEKOY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)21-13(19)9-5-6-10-15-7-8(12(18)20-4)11(17)16(9)10/h7,9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 54272894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).