1-benzyl-3-methylazetidine-2-carboxylic acid

C12H15NO2 — CID 130020571

IUPAC1-benzyl-3-methylazetidine-2-carboxylic acid
SMILESCC1CN(Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C12H15NO2/c1-9-7-13(11(9)12(14)15)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)
InChIKeyXRKPJWUPZKMEFF-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.59
Rot. Bonds3

About 1-benzyl-3-methylazetidine-2-carboxylic acid

1-benzyl-3-methylazetidine-2-carboxylic acid (PubChem CID 130020571) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-benzyl-3-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-methylazetidine-2-carboxylic acid
PubChem CID130020571
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-benzyl-3-methylazetidine-2-carboxylic acid
SMILESCC1CN(Cc2ccccc2)C1C(=O)O
InChIInChI=1S/C12H15NO2/c1-9-7-13(11(9)12(14)15)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)
InChIKeyXRKPJWUPZKMEFF-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 11658718
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
(2R,3R,4S,5R)-1-benzyl-3,4-difluoro-N,5-dimethylpiperidine-2-carboxamide
CID 118459844
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
CID 123968798
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylazetidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-methylazetidine-2-carboxylic acid (CID 130020571) is 1-benzyl-3-methylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-methylazetidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-methylazetidine-2-carboxylic acid is CC1CN(Cc2ccccc2)C1C(=O)O.
What is the InChIKey of 1-benzyl-3-methylazetidine-2-carboxylic acid?
The InChIKey is XRKPJWUPZKMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-7-13(11(9)12(14)15)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15).
What are the key properties of 1-benzyl-3-methylazetidine-2-carboxylic acid?
1-benzyl-3-methylazetidine-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 130020571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).