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

C15H21N3O5 — CID 178138072

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

(6S,8R)-8-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178138072) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (6S,8R)-8-ethyl-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,8R)-8-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 178138072
• Molecular Formula: C15H21N3O5
• Molecular Weight: 323.35 g/mol
• Exact Mass: 323.15
• IUPAC Name: (6S,8R)-8-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CC[C@@H]1C[C@@H](C(=O)O)n2c1ncc(NC(=O)OC(C)(C)C)c2=O
• InChI: InChI=1S/C15H21N3O5/c1-5-8-6-10(13(20)21)18-11(8)16-7-9(12(18)19)17-14(22)23-15(2,3)4/h7-8,10H,5-6H2,1-4H3,(H,17,22)(H,20,21)/t8-,10+/m1/s1
• InChIKey: BORGRKKZZXNBRQ-SCZZXKLOSA-N
• XLogP: 2.11
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.35
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-8-ethyl-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,8R)-8-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178138072) is (6S,8R)-8-ethyl-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,8R)-8-ethyl-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,8R)-8-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CC[C@@H]1C[C@@H](C(=O)O)n2c1ncc(NC(=O)OC(C)(C)C)c2=O.

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

The InChIKey is BORGRKKZZXNBRQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-5-8-6-10(13(20)21)18-11(8)16-7-9(12(18)19)17-14(22)23-15(2,3)4/h7-8,10H,5-6H2,1-4H3,(H,17,22)(H,20,21)/t8-,10+/m1/s1.

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

(6S,8R)-8-ethyl-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 323.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-8-ethyl-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 178138072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).