ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate

C21H23NO2 — CID 597519

IUPACethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate
SMILESC=CC1CN(C(c2ccccc2)c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C21H23NO2/c1-3-16-15-22(20(16)21(23)24-4-2)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3,5-14,16,19-20H,1,4,15H2,2H3
InChIKeyNNYYSIFGQFXGEV-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.83
Rot. Bonds6

About ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate

ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate (PubChem CID 597519) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate
PubChem CID597519
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate
SMILESC=CC1CN(C(c2ccccc2)c2ccccc2)C1C(=O)OCC
InChIInChI=1S/C21H23NO2/c1-3-16-15-22(20(16)21(23)24-4-2)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3,5-14,16,19-20H,1,4,15H2,2H3
InChIKeyNNYYSIFGQFXGEV-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(4-biphenylylmethyl)-4-piperidinecarboxylate
CID 765234
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
Ethyl 2-(dibenzylamino)acetate
CID 3553452
Ethanol, 2-(bis(phenylmethyl)amino)-, 1-acetate
CID 88097
Methyl 1-(diphenylmethyl)azetidine-3-carboxylate
CID 2759842
Methyl 1-benzylazetidine-2-carboxylate
CID 4385248
Methyl 4-(dibenzylamino)butanoate
CID 78877468
Diethyl 1-benzylazetidine-2,4-dicarboxylate
CID 19908222
Ethyl 1-benzhydrylazetidine-2-carboxylate
CID 597637
Butanoic acid, 3-(dibenzylamino)-, ethyl ester
CID 614165
N,N-Dibenzyl glycine methyl ester
CID 4990071

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate?
The IUPAC name of ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate (CID 597519) is ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate is C=CC1CN(C(c2ccccc2)c2ccccc2)C1C(=O)OCC.
What is the InChIKey of ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate?
The InChIKey is NNYYSIFGQFXGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-16-15-22(20(16)21(23)24-4-2)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3,5-14,16,19-20H,1,4,15H2,2H3.
What are the key properties of ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate?
ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzhydryl-3-ethenylazetidine-2-carboxylate is sourced from PubChem (CID 597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).