tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate

C21H23NO4 — CID 11100290

IUPACtert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate
SMILESCC(=O)OC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO4/c1-15(23)25-19(20(24)26-21(2,3)4)22-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19H,1-4H3
InChIKeyVXBPOQRNZQZPHF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate

tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate (PubChem CID 11100290) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate
PubChem CID11100290
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate
SMILESCC(=O)OC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO4/c1-15(23)25-19(20(24)26-21(2,3)4)22-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19H,1-4H3
InChIKeyVXBPOQRNZQZPHF-UHFFFAOYSA-N
XLogP3.75
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(diphenylmethyleneamino)acetate
CID 319508
Methyl N-(diphenylmethylidene)glycinate
CID 563248
N-(Diphenylmethylene)glycine tert-butyl ester
CID 688171
ethyl Nalpha diphenylmethylene-L-alaninate
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
Ethyl (acetyloxy)[(diphenylmethylidene)amino]acetate
CID 11023815
2-Benzhydrylideneamino-4-fluorobutanoic acid t-butyl ester
CID 129710950
Methyl 2-[[(4-fluorophenyl)-phenylmethylidene]amino]acetate
CID 135087163
Tert-butyl 2-(benzhydrylideneamino)pent-4-enoate
CID 10382321
Ethyl 2-((diphenylmethylene)amino)-2-ethylbutanoate
CID 10805871
Acetic acid, (acetyloxy)[(diphenylmethylene)amino]-, methyl ester
CID 10870644
tert-butyl (2R)-2-(benzhydrylideneamino)pent-4-enoate
CID 10969722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate?
The IUPAC name of tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate (CID 11100290) is tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate?
The canonical SMILES for tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate is CC(=O)OC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate?
The InChIKey is VXBPOQRNZQZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(23)25-19(20(24)26-21(2,3)4)22-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19H,1-4H3.
What are the key properties of tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate?
tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate has a molecular weight of 353.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloxy-2-(benzhydrylideneamino)acetate is sourced from PubChem (CID 11100290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).