3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride

C13H18ClNO2 — CID 146265887

IUPAC3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride
SMILESCC(C)c1ccccc1C1(C(=O)O)CNC1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9(2)10-5-3-4-6-11(10)13(12(15)16)7-14-8-13;/h3-6,9,14H,7-8H2,1-2H3,(H,15,16);1H
InChIKeyLRXSOHZPOHEYIS-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.16
Rot. Bonds3

About 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride

3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride (PubChem CID 146265887) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride
PubChem CID146265887
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride
SMILESCC(C)c1ccccc1C1(C(=O)O)CNC1.Cl
InChIInChI=1S/C13H17NO2.ClH/c1-9(2)10-5-3-4-6-11(10)13(12(15)16)7-14-8-13;/h3-6,9,14H,7-8H2,1-2H3,(H,15,16);1H
InChIKeyLRXSOHZPOHEYIS-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride (CID 146265887) is 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride is CC(C)c1ccccc1C1(C(=O)O)CNC1.Cl.
What is the InChIKey of 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is LRXSOHZPOHEYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-9(2)10-5-3-4-6-11(10)13(12(15)16)7-14-8-13;/h3-6,9,14H,7-8H2,1-2H3,(H,15,16);1H.
What are the key properties of 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride?
3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 146265887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).