tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate

C22H25NO2 — CID 11045937

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO2/c1-5-12-19(21(24)25-22(2,3)4)23-20(17-13-8-6-9-14-17)18-15-10-7-11-16-18/h5-11,13-16,19H,1,12H2,2-4H3/t19-/m0/s1
InChIKeyKNROXKLQBCWZMA-IBGZPJMESA-N
MW335.45 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate

tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate (PubChem CID 11045937) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate
PubChem CID11045937
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO2/c1-5-12-19(21(24)25-22(2,3)4)23-20(17-13-8-6-9-14-17)18-15-10-7-11-16-18/h5-11,13-16,19H,1,12H2,2-4H3/t19-/m0/s1
InChIKeyKNROXKLQBCWZMA-IBGZPJMESA-N
XLogP4.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate (CID 11045937) is tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate is C=CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate?
The InChIKey is KNROXKLQBCWZMA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO2/c1-5-12-19(21(24)25-22(2,3)4)23-20(17-13-8-6-9-14-17)18-15-10-7-11-16-18/h5-11,13-16,19H,1,12H2,2-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate?
tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate has a molecular weight of 335.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-enoate is sourced from PubChem (CID 11045937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).