3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate

C58H53F6N3O16 — CID 90823965

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate (PubChem CID 90823965) has the molecular formula C58H53F6N3O16 and a molecular weight of 1162.05 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
• PubChem CID: 90823965
• Molecular Formula: C58H53F6N3O16
• Molecular Weight: 1162.05 g/mol
• Exact Mass: 1161.33
• IUPAC Name: 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate
• SMILES: CO.COC(=O)C(F)(F)CNC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C(F)(F)CNC(=O)c1ccc(C=O)cc1.O=C(NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C19H17F2NO4.C18H15F2NO4.C12H11F2NO4.C8H6O3.CH4O/c1-25-17(23)19(20,21)11-22-18(24)26-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;19-18(20,16(22)23)10-21-17(24)25-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-19-11(18)12(13,14)7-15-10(17)9-4-2-8(6-16)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h2-9,16H,10-11H2,1H3,(H,22,24);1-8,15H,9-10H2,(H,21,24)(H,22,23);2-6H,7H2,1H3,(H,15,17);1-5H,(H,10,11);2H,1H3
• InChIKey: AGWIXUCOZMIOBM-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 287.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.05
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?

The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate (CID 90823965) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate.

What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?

The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate is CO.COC(=O)C(F)(F)CNC(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C(F)(F)CNC(=O)c1ccc(C=O)cc1.O=C(NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?

The InChIKey is AGWIXUCOZMIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4.C18H15F2NO4.C12H11F2NO4.C8H6O3.CH4O/c1-25-17(23)19(20,21)11-22-18(24)26-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;19-18(20,16(22)23)10-21-17(24)25-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-19-11(18)12(13,14)7-15-10(17)9-4-2-8(6-16)3-5-9;9-5-6-1-3-7(4-2-6)8(10)11;1-2/h2-9,16H,10-11H2,1H3,(H,22,24);1-8,15H,9-10H2,(H,21,24)(H,22,23);2-6H,7H2,1H3,(H,15,17);1-5H,(H,10,11);2H,1H3.

What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate?

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate has a molecular weight of 1162.05 g/mol, XLogP of 8.42, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoic acid;4-formylbenzoic acid;methanol;methyl 2,2-difluoro-3-[(4-formylbenzoyl)amino]propanoate;methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoate is sourced from PubChem (CID 90823965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).