tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H32N2O5 — CID 102575578

About tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102575578) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102575578
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1ccco1)[C@H](N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32N2O5/c1-28(2,3)35-26(32)25(24(22-16-11-17-34-22)31-27(33)36-29(4,5)6)30-23-20-14-9-7-12-18(20)19-13-8-10-15-21(19)23/h7-17,24-25H,1-6H3,(H,31,33)/t24-,25+/m1/s1
• InChIKey: IHSXFAZHMHYNBJ-RPBOFIJWSA-N
• XLogP: 6.07
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102575578) is tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](c1ccco1)[C@H](N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is IHSXFAZHMHYNBJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-28(2,3)35-26(32)25(24(22-16-11-17-34-22)31-27(33)36-29(4,5)6)30-23-20-14-9-7-12-18(20)19-13-8-10-15-21(19)23/h7-17,24-25H,1-6H3,(H,31,33)/t24-,25+/m1/s1.

What are the key properties of tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 488.58 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102575578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).