tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate

C25H26N2O5 — CID 135027694

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C25H26N2O5/c1-25(2,3)32-24(28)23(20(17-27(29)30)21-15-10-16-31-21)26-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,20,23H,17H2,1-3H3/t20?,23-/m0/s1
InChIKeyMXUNILHOZXXBDP-AKRCKQFNSA-N
MW434.49 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate (PubChem CID 135027694) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
PubChem CID135027694
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C25H26N2O5/c1-25(2,3)32-24(28)23(20(17-27(29)30)21-15-10-16-31-21)26-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,20,23H,17H2,1-3H3/t20?,23-/m0/s1
InChIKeyMXUNILHOZXXBDP-AKRCKQFNSA-N
XLogP4.89
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
CID 102488145
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
CID 142751403
ethyl 2-(furan-2-yl)-3-nitropropanoate
CID 101230332
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate (CID 135027694) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(C[N+](=O)[O-])c1ccco1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate?
The InChIKey is MXUNILHOZXXBDP-AKRCKQFNSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-25(2,3)32-24(28)23(20(17-27(29)30)21-15-10-16-31-21)26-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,20,23H,17H2,1-3H3/t20?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate has a molecular weight of 434.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate is sourced from PubChem (CID 135027694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).