diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate

C34H35NO8 — CID 102168125

About diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate

diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 102168125) has the molecular formula C34H35NO8 and a molecular weight of 585.65 g/mol. Its IUPAC name is diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate
• PubChem CID: 102168125
• Molecular Formula: C34H35NO8
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.24
• IUPAC Name: diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)Cc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC)cc2C1
• InChI: InChI=1S/C34H35NO8/c1-4-41-31(37)34(32(38)42-5-2)18-22-15-14-21(16-23(22)19-34)17-29(30(36)40-3)35-33(39)43-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-16,28-29H,4-5,17-20H2,1-3H3,(H,35,39)/t29-/m0/s1
• InChIKey: MFPXBXQVNPXIBF-LJAQVGFWSA-N
• XLogP: 4.52
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate?

The IUPAC name of diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate (CID 102168125) is diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate.

What is the SMILES notation for diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate?

The canonical SMILES for diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC)cc2C1.

What is the InChIKey of diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate?

The InChIKey is MFPXBXQVNPXIBF-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35NO8/c1-4-41-31(37)34(32(38)42-5-2)18-22-15-14-21(16-23(22)19-34)17-29(30(36)40-3)35-33(39)43-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-16,28-29H,4-5,17-20H2,1-3H3,(H,35,39)/t29-/m0/s1.

What are the key properties of diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate?

diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 585.65 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102168125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).