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

C14H19N3O5 — CID 178137831

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

(6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178137831) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 178137831
• Molecular Formula: C14H19N3O5
• Molecular Weight: 309.32 g/mol
• Exact Mass: 309.13
• IUPAC Name: (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: C[C@H]1C[C@@H](C(=O)O)n2c1ncc(NC(=O)OC(C)(C)C)c2=O
• InChI: InChI=1S/C14H19N3O5/c1-7-5-9(12(19)20)17-10(7)15-6-8(11(17)18)16-13(21)22-14(2,3)4/h6-7,9H,5H2,1-4H3,(H,16,21)(H,19,20)/t7-,9-/m0/s1
• InChIKey: HTEBCRNISHVDEU-CBAPKCEASA-N
• XLogP: 1.72
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.32
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178137831) is (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)n2c1ncc(NC(=O)OC(C)(C)C)c2=O.

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

The InChIKey is HTEBCRNISHVDEU-CBAPKCEASA-N. The full InChI is InChI=1S/C14H19N3O5/c1-7-5-9(12(19)20)17-10(7)15-6-8(11(17)18)16-13(21)22-14(2,3)4/h6-7,9H,5H2,1-4H3,(H,16,21)(H,19,20)/t7-,9-/m0/s1.

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

(6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 178137831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).