tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate

C23H27NO2 — CID 58911908

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
SMILESC=CCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-5-6-17-20(22(25)26-23(2,3)4)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h5,7-16,20H,1,6,17H2,2-4H3/t20-/m0/s1
InChIKeyLTTOBWYPNNXGBP-FQEVSTJZSA-N
MW349.47 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate

tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate (PubChem CID 58911908) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
PubChem CID58911908
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
SMILESC=CCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO2/c1-5-6-17-20(22(25)26-23(2,3)4)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h5,7-16,20H,1,6,17H2,2-4H3/t20-/m0/s1
InChIKeyLTTOBWYPNNXGBP-FQEVSTJZSA-N
XLogP5.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.20
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)hex-5-enoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate (CID 58911908) is tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate is C=CCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate?
The InChIKey is LTTOBWYPNNXGBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO2/c1-5-6-17-20(22(25)26-23(2,3)4)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h5,7-16,20H,1,6,17H2,2-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate?
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate has a molecular weight of 349.47 g/mol, XLogP of 5.20, 7 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)hex-5-enoate is sourced from PubChem (CID 58911908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).