1-benzylazetidine-3-carboxylic acid

C11H13NO2 — CID 3161318

IUPAC1-benzylazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKeyXVFKOLZJNKMHNL-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.20
Rot. Bonds3

About 1-benzylazetidine-3-carboxylic acid

1-benzylazetidine-3-carboxylic acid (PubChem CID 3161318) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-benzylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylazetidine-3-carboxylic acid
PubChem CID3161318
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-benzylazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
InChIKeyXVFKOLZJNKMHNL-UHFFFAOYSA-N
XLogP1.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylazetidine-3-carboxylic acid?
The IUPAC name of 1-benzylazetidine-3-carboxylic acid (CID 3161318) is 1-benzylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-benzylazetidine-3-carboxylic acid?
The canonical SMILES for 1-benzylazetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylazetidine-3-carboxylic acid?
The InChIKey is XVFKOLZJNKMHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(14)10-7-12(8-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14).
What are the key properties of 1-benzylazetidine-3-carboxylic acid?
1-benzylazetidine-3-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazetidine-3-carboxylic acid is sourced from PubChem (CID 3161318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).