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

C22H23NO2 — CID 11336548

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate
SMILESC#CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO2/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/h1,6-11,13-16,19H,12H2,2-4H3/t19-/m0/s1
InChIKeyFKXPHWNYZONMJI-IBGZPJMESA-N
MW333.43 g/mol
LogP4.26
Rot. Bonds5

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

tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate (PubChem CID 11336548) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate
PubChem CID11336548
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate
SMILESC#CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO2/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/h1,6-11,13-16,19H,12H2,2-4H3/t19-/m0/s1
InChIKeyFKXPHWNYZONMJI-IBGZPJMESA-N
XLogP4.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(diphenylmethyleneamino)acetate
CID 319508
Methyl N-(diphenylmethylidene)glycinate
CID 563248
Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
N-(Diphenylmethylene)glycine tert-butyl ester
CID 688171
ethyl Nalpha diphenylmethylene-L-alaninate
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
CID 11396274
2-Benzhydrylideneamino-4-fluorobutanoic acid t-butyl ester
CID 129710950
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(2-fluorophenyl)pent-4-enoate
CID 134961165
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(3-fluorophenyl)pent-4-enoate
CID 134969519
tert-butyl (2R)-2-(benzhydrylideneamino)-3-phenylpropanoate
CID 10178160

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate (CID 11336548) is tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate 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-ynoate?
The InChIKey is FKXPHWNYZONMJI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO2/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/h1,6-11,13-16,19H,12H2,2-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate?
tert-butyl (2S)-2-(benzhydrylideneamino)pent-4-ynoate has a molecular weight of 333.43 g/mol, XLogP of 4.26, 5 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-ynoate is sourced from PubChem (CID 11336548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).