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

C15H21N3O6 — CID 178137880

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

methyl (6S,8R)-8-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178137880) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl (6S,8R)-8-methoxy-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-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
• PubChem CID: 178137880
• Molecular Formula: C15H21N3O6
• Molecular Weight: 339.35 g/mol
• Exact Mass: 339.14
• IUPAC Name: methyl (6S,8R)-8-methoxy-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](OC)c2ncc(NC(=O)OC(C)(C)C)c(=O)n21
• InChI: InChI=1S/C15H21N3O6/c1-15(2,3)24-14(21)17-8-7-16-11-10(22-4)6-9(13(20)23-5)18(11)12(8)19/h7,9-10H,6H2,1-5H3,(H,17,21)/t9-,10+/m0/s1
• InChIKey: RRGNZNWEYOFXQR-VHSXEESVSA-N
• XLogP: 1.40
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.35
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R)-8-methoxy-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-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178137880) is methyl (6S,8R)-8-methoxy-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-methoxy-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-methoxy-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](OC)c2ncc(NC(=O)OC(C)(C)C)c(=O)n21.

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

The InChIKey is RRGNZNWEYOFXQR-VHSXEESVSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-15(2,3)24-14(21)17-8-7-16-11-10(22-4)6-9(13(20)23-5)18(11)12(8)19/h7,9-10H,6H2,1-5H3,(H,17,21)/t9-,10+/m0/s1.

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

methyl (6S,8R)-8-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,8R)-8-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178137880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).