1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C30H31N3O6 — CID 154659570

About 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 154659570) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 154659570
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H31N3O6/c1-19(2)38-29(35)26(17-27-31-14-8-15-32-27)39-28(34)25-13-7-16-33(25)30(36)37-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,8-12,14-15,19,24-26H,7,13,16-18H2,1-2H3/t25-,26+/m0/s1
• InChIKey: XKIUMFZIBULZNT-IZZNHLLZSA-N
• XLogP: 4.30
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 154659570) is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is XKIUMFZIBULZNT-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-19(2)38-29(35)26(17-27-31-14-8-15-32-27)39-28(34)25-13-7-16-33(25)30(36)37-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,8-12,14-15,19,24-26H,7,13,16-18H2,1-2H3/t25-,26+/m0/s1.

What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 529.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2R)-1-oxo-1-propan-2-yloxy-3-pyrimidin-2-ylpropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 154659570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).