tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate

C21H24ClNO2 — CID 168835329

IUPACtert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cccc(Cl)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C21H24ClNO2/c1-20(2,3)25-19(24)21(17-10-7-11-18(22)12-17)14-23(15-21)13-16-8-5-4-6-9-16/h4-12H,13-15H2,1-3H3
InChIKeyLCZFINAHBKVVJZ-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate

tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate (PubChem CID 168835329) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate
PubChem CID168835329
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cccc(Cl)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C21H24ClNO2/c1-20(2,3)25-19(24)21(17-10-7-11-18(22)12-17)14-23(15-21)13-16-8-5-4-6-9-16/h4-12H,13-15H2,1-3H3
InChIKeyLCZFINAHBKVVJZ-UHFFFAOYSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769821
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate (CID 168835329) is tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate is CC(C)(C)OC(=O)C1(c2cccc(Cl)c2)CN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate?
The InChIKey is LCZFINAHBKVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-20(2,3)25-19(24)21(17-10-7-11-18(22)12-17)14-23(15-21)13-16-8-5-4-6-9-16/h4-12H,13-15H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate?
tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate has a molecular weight of 357.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate is sourced from PubChem (CID 168835329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).