methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C14H18FN3O5 — CID 178137983

About methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178137983) has the molecular formula C14H18FN3O5 and a molecular weight of 327.31 g/mol. Its IUPAC name is methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
• PubChem CID: 178137983
• Molecular Formula: C14H18FN3O5
• Molecular Weight: 327.31 g/mol
• Exact Mass: 327.12
• IUPAC Name: methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](F)c2ncc(NC(=O)OC(C)(C)C)c(=O)n21
• InChI: InChI=1S/C14H18FN3O5/c1-14(2,3)23-13(21)17-8-6-16-10-7(15)5-9(12(20)22-4)18(10)11(8)19/h6-7,9H,5H2,1-4H3,(H,17,21)/t7-,9+/m1/s1
• InChIKey: PTLNLQWHLUEPPY-APPZFPTMSA-N
• XLogP: 1.72
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.31
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 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) is methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1C[C@@H](F)c2ncc(NC(=O)OC(C)(C)C)c(=O)n21.

What is the InChIKey of methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?

The InChIKey is PTLNLQWHLUEPPY-APPZFPTMSA-N. The full InChI is InChI=1S/C14H18FN3O5/c1-14(2,3)23-13(21)17-8-6-16-10-7(15)5-9(12(20)22-4)18(10)11(8)19/h6-7,9H,5H2,1-4H3,(H,17,21)/t7-,9+/m1/s1.

What are the key properties of methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?

methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,8R)-8-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178137983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).