ethyl 1-benzhydrylazetidine-2-carboxylate

C19H21NO2 — CID 597637

IUPACethyl 1-benzhydrylazetidine-2-carboxylate
SMILESCCOC(=O)C1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-2-22-19(21)17-13-14-20(17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyXUPWBUFVHLNUNE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.41
Rot. Bonds5

About ethyl 1-benzhydrylazetidine-2-carboxylate

ethyl 1-benzhydrylazetidine-2-carboxylate (PubChem CID 597637) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 1-benzhydrylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzhydrylazetidine-2-carboxylate
PubChem CID597637
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Nameethyl 1-benzhydrylazetidine-2-carboxylate
SMILESCCOC(=O)C1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-2-22-19(21)17-13-14-20(17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyXUPWBUFVHLNUNE-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
1-Benzylazetidine-2-carboxylic acid
CID 288936
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Methyl 2-(4-benzhydrylpiperazin-1-yl)acetate
CID 789874
1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
Ethyl 2-methyl-1-(4-phenylbenzoyl)azetidine-2-carboxylate
CID 49786893
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzhydrylazetidine-2-carboxylate?
The IUPAC name of ethyl 1-benzhydrylazetidine-2-carboxylate (CID 597637) is ethyl 1-benzhydrylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzhydrylazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzhydrylazetidine-2-carboxylate is CCOC(=O)C1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-benzhydrylazetidine-2-carboxylate?
The InChIKey is XUPWBUFVHLNUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-22-19(21)17-13-14-20(17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3.
What are the key properties of ethyl 1-benzhydrylazetidine-2-carboxylate?
ethyl 1-benzhydrylazetidine-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzhydrylazetidine-2-carboxylate is sourced from PubChem (CID 597637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).