4-benzylmorpholine-3-carboxylic acid;hydrochloride

C12H16ClNO3 — CID 53407884

IUPAC4-benzylmorpholine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1COCCN1Cc1ccccc1
InChIInChI=1S/C12H15NO3.ClH/c14-12(15)11-9-16-7-6-13(11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H
InChIKeyNWUIYCLMWGEVSH-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.39
Rot. Bonds3

About 4-benzylmorpholine-3-carboxylic acid;hydrochloride

4-benzylmorpholine-3-carboxylic acid;hydrochloride (PubChem CID 53407884) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-benzylmorpholine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-benzylmorpholine-3-carboxylic acid;hydrochloride
PubChem CID53407884
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-benzylmorpholine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1COCCN1Cc1ccccc1
InChIInChI=1S/C12H15NO3.ClH/c14-12(15)11-9-16-7-6-13(11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H
InChIKeyNWUIYCLMWGEVSH-UHFFFAOYSA-N
XLogP1.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylmorpholine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4-benzylmorpholine-3-carboxylic acid;hydrochloride (CID 53407884) is 4-benzylmorpholine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-benzylmorpholine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4-benzylmorpholine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1COCCN1Cc1ccccc1.
What is the InChIKey of 4-benzylmorpholine-3-carboxylic acid;hydrochloride?
The InChIKey is NWUIYCLMWGEVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c14-12(15)11-9-16-7-6-13(11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,14,15);1H.
What are the key properties of 4-benzylmorpholine-3-carboxylic acid;hydrochloride?
4-benzylmorpholine-3-carboxylic acid;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylmorpholine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 53407884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).