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

C13H17N3O5 — CID 178138211

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

(6S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178138211) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (6S)-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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• PubChem CID: 178138211
• Molecular Formula: C13H17N3O5
• Molecular Weight: 295.30 g/mol
• Exact Mass: 295.12
• IUPAC Name: (6S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2
• InChI: InChI=1S/C13H17N3O5/c1-13(2,3)21-12(20)15-7-6-14-9-5-4-8(11(18)19)16(9)10(7)17/h6,8H,4-5H2,1-3H3,(H,15,20)(H,18,19)/t8-/m0/s1
• InChIKey: RQJBRCVONLYYTM-QMMMGPOBSA-N
• XLogP: 1.16
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.30
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178138211) is (6S)-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)-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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)Nc1cnc2n(c1=O)[C@H](C(=O)O)CC2.

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

The InChIKey is RQJBRCVONLYYTM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(2,3)21-12(20)15-7-6-14-9-5-4-8(11(18)19)16(9)10(7)17/h6,8H,4-5H2,1-3H3,(H,15,20)(H,18,19)/t8-/m0/s1.

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

(6S)-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 295.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-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 178138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).