tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate

C19H19NO3 — CID 11088166

IUPACtert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-19(2,3)23-18(22)17(21)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyJOUVBXREOSUACJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate

tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate (PubChem CID 11088166) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
PubChem CID11088166
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-19(2,3)23-18(22)17(21)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyJOUVBXREOSUACJ-UHFFFAOYSA-N
XLogP3.39
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 175701852
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
CID 85432705
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
CID 162139404
CID 162139404
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
O-tert-butyl benzenecarbothioate
CID 56986939
1-(benzhydrylideneamino)ethylidenechromium
CID 11463699
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate (CID 11088166) is tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate?
The InChIKey is JOUVBXREOSUACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2,3)23-18(22)17(21)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate?
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate has a molecular weight of 309.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate is sourced from PubChem (CID 11088166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).