methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate

C21H23NO2 — CID 59941159

IUPACmethyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-24-21(23)20-14-16-22(20)15-8-13-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-13,20H,8,14-16H2,1H3/t20-/m0/s1
InChIKeyQIRNSROFSPZMBK-FQEVSTJZSA-N
MW321.42 g/mol
LogP3.76
Rot. Bonds6

About methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate

methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate (PubChem CID 59941159) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate
PubChem CID59941159
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-24-21(23)20-14-16-22(20)15-8-13-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-13,20H,8,14-16H2,1H3/t20-/m0/s1
InChIKeyQIRNSROFSPZMBK-FQEVSTJZSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
(2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 11717409
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-[2-(3-methoxyphenyl)ethyl]azetidine-2-carboxylate
CID 107850027
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(2S)-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 20637841
methyl 1-tritylazetidine-2-carboxylate
CID 22328406
methyl 1-(2-pyrazol-1-ylethyl)azetidine-2-carboxylate
CID 112581379

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate (CID 59941159) is methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate is COC(=O)[C@@H]1CCN1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate?
The InChIKey is QIRNSROFSPZMBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-21(23)20-14-16-22(20)15-8-13-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-13,20H,8,14-16H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate?
methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4,4-diphenylbut-3-enyl)azetidine-2-carboxylate is sourced from PubChem (CID 59941159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).