1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate

C39H41NO6 — CID 51341772

About 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate

1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 51341772) has the molecular formula C39H41NO6 and a molecular weight of 619.76 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 51341772
• Molecular Formula: C39H41NO6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.29
• IUPAC Name: 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate
• SMILES: Cc1ccc(COc2ccc(COC(=O)[C@@H]3C[C@@H](OC(C)(C)C)CN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C39H41NO6/c1-26-13-15-27(16-14-26)23-43-29-19-17-28(18-20-29)24-44-37(41)36-21-30(46-39(2,3)4)22-40(36)38(42)45-25-35-33-11-7-5-9-31(33)32-10-6-8-12-34(32)35/h5-20,30,35-36H,21-25H2,1-4H3/t30-,36+/m1/s1
• InChIKey: BLOVQWOYFDLKCZ-GERKYKROSA-N
• XLogP: 7.82
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate (CID 51341772) is 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate is Cc1ccc(COc2ccc(COC(=O)[C@@H]3C[C@@H](OC(C)(C)C)CN3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.

What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is BLOVQWOYFDLKCZ-GERKYKROSA-N. The full InChI is InChI=1S/C39H41NO6/c1-26-13-15-27(16-14-26)23-43-29-19-17-28(18-20-29)24-44-37(41)36-21-30(46-39(2,3)4)22-40(36)38(42)45-25-35-33-11-7-5-9-31(33)32-10-6-8-12-34(32)35/h5-20,30,35-36H,21-25H2,1-4H3/t30-,36+/m1/s1.

What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate?

1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 619.76 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(9H-fluoren-9-ylmethyl) 2-O-[[4-[(4-methylphenyl)methoxy]phenyl]methyl] (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 51341772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).