methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

C13H16ClNO2 — CID 23303161

IUPACmethyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-9(10-3-5-11(14)6-4-10)15-8-7-12(15)13(16)17-2/h3-6,9,12H,7-8H2,1-2H3
InChIKeyGHHFHTCDRQJHBA-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.65
Rot. Bonds3

About methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303161) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303161
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-9(10-3-5-11(14)6-4-10)15-8-7-12(15)13(16)17-2/h3-6,9,12H,7-8H2,1-2H3
InChIKeyGHHFHTCDRQJHBA-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-(dibenzylamino)propanoate
CID 168289633
Methyl 1-benzylazetidine-2-carboxylate
CID 4385248
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880
N-(4-Chlorobenzyl)-1-ethoxy-N,N-dimethyl-1-oxo-2-hexadecanaminium chloride
CID 51059969
Methyl 1-benzyl-3,3-dimethylazetidine-2-carboxylate
CID 15388752
1-Benzyl-2-methyl-azetidine-2-carboxylic acid ethyl ester
CID 70558658
(3S)-3-[(4-chlorophenyl)methyl-methylamino]oxolan-2-one
CID 40141371
Methyl 2-[3-[(4-chlorophenyl)methyl-methylamino]propanoyl-methylamino]acetate
CID 53621657
methyl (2S)-2-[(4-chloro-5-fluoro-2-methylphenyl)methyl-methylamino]propanoate
CID 90393866
Methyl 2-{[(4-chlorophenyl)methyl]amino}-3-methylbutanoate
CID 4794414
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
tert-butyl (1S,2S)-1-methyl-1-[(1S)-1-phenylethyl]azetidin-1-ium-2-carboxylate
CID 16080309

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303161) is methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is COC(=O)C1CCN1C(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is GHHFHTCDRQJHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(10-3-5-11(14)6-4-10)15-8-7-12(15)13(16)17-2/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).