prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate

C28H32N2O8 — CID 175558580

About prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate

prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate (PubChem CID 175558580) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate
• PubChem CID: 175558580
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate
• SMILES: C=CCOC(=O)N1CCOCC1COCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
• InChI: InChI=1S/C28H32N2O8/c1-3-13-37-28(33)30-12-14-35-15-19(30)16-36-18-25(26(31)34-2)29-27(32)38-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h3-11,19,24-25H,1,12-18H2,2H3,(H,29,32)
• InChIKey: LITVYZHFGPZQIZ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.11
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate?

The IUPAC name of prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate (CID 175558580) is prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate?

The canonical SMILES for prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate is C=CCOC(=O)N1CCOCC1COCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.

What is the InChIKey of prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate?

The InChIKey is LITVYZHFGPZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-3-13-37-28(33)30-12-14-35-15-19(30)16-36-18-25(26(31)34-2)29-27(32)38-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h3-11,19,24-25H,1,12-18H2,2H3,(H,29,32).

What are the key properties of prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate?

prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropoxy]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 175558580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).