tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C27H30N6O6 — CID 121484567

About tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 121484567) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 121484567
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: C[C@H]1Cn2ncc(N3C[C@@H](Oc4ncccn4)[C@H](OC(=O)c4ccccc4)C3=O)c2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H30N6O6/c1-17-14-33-20(15-31(17)26(36)39-27(2,3)4)19(13-30-33)32-16-21(37-25-28-11-8-12-29-25)22(23(32)34)38-24(35)18-9-6-5-7-10-18/h5-13,17,21-22H,14-16H2,1-4H3/t17-,21+,22-/m0/s1
• InChIKey: MKSAJTNHWBIAIQ-WTOYTKOKSA-N
• XLogP: 2.83
• TPSA: 128.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 121484567) is tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3C[C@@H](Oc4ncccn4)[C@H](OC(=O)c4ccccc4)C3=O)c2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is MKSAJTNHWBIAIQ-WTOYTKOKSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-17-14-33-20(15-31(17)26(36)39-27(2,3)4)19(13-30-33)32-16-21(37-25-28-11-8-12-29-25)22(23(32)34)38-24(35)18-9-6-5-7-10-18/h5-13,17,21-22H,14-16H2,1-4H3/t17-,21+,22-/m0/s1.

What are the key properties of tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 534.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[(3S,4R)-3-benzoyloxy-2-oxo-4-pyrimidin-2-yloxypyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 121484567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).