methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate

C12H13F2NO2 — CID 112581393

IUPACmethyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1Cc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2/c1-17-12(16)11-4-5-15(11)7-8-2-3-9(13)6-10(8)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyVRJUMYQJYNMAMO-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.71
Rot. Bonds3

About methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate

methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate (PubChem CID 112581393) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate
PubChem CID112581393
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Namemethyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1Cc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2/c1-17-12(16)11-4-5-15(11)7-8-2-3-9(13)6-10(8)14/h2-3,6,11H,4-5,7H2,1H3
InChIKeyVRJUMYQJYNMAMO-UHFFFAOYSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 4-[(5-fluoro-2-methylphenyl)methyl]morpholine-3-carboxylate
CID 115970488
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027861
methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate
CID 112581631
1-[(2,4-difluorophenyl)methyl]-N,2-dimethylpiperidin-4-amine
CID 62228318
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate (CID 112581393) is methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate is COC(=O)C1CCN1Cc1ccc(F)cc1F.
What is the InChIKey of methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate?
The InChIKey is VRJUMYQJYNMAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-17-12(16)11-4-5-15(11)7-8-2-3-9(13)6-10(8)14/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate?
methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate is sourced from PubChem (CID 112581393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).