tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H33FN2O4 — CID 58202507

IUPACtert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(c1ccc(F)cc1)C(N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C31H33FN2O4/c1-30(2,3)37-28(35)27(25(19-15-17-20(32)18-16-19)34-29(36)38-31(4,5)6)33-26-23-13-9-7-11-21(23)22-12-8-10-14-24(22)26/h7-18,25,27H,1-6H3,(H,34,36)
InChIKeyQCHABYKYGFSRMG-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.62
Rot. Bonds5

About tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 58202507) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID58202507
Molecular FormulaC31H33FN2O4
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Nametert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(c1ccc(F)cc1)C(N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C31H33FN2O4/c1-30(2,3)37-28(35)27(25(19-15-17-20(32)18-16-19)34-29(36)38-31(4,5)6)33-26-23-13-9-7-11-21(23)22-12-8-10-14-24(22)26/h7-18,25,27H,1-6H3,(H,34,36)
InChIKeyQCHABYKYGFSRMG-UHFFFAOYSA-N
XLogP6.62
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 58202507) is tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(c1ccc(F)cc1)C(N=C1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QCHABYKYGFSRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-30(2,3)37-28(35)27(25(19-15-17-20(32)18-16-19)34-29(36)38-31(4,5)6)33-26-23-13-9-7-11-21(23)22-12-8-10-14-24(22)26/h7-18,25,27H,1-6H3,(H,34,36).
What are the key properties of tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 516.61 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 58202507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).