4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride

C7H12ClNO3 — CID 154853032

IUPAC4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
SMILESCl.NCC12COC(C(=O)O)(C1)C2
InChIInChI=1S/C7H11NO3.ClH/c8-3-6-1-7(2-6,5(9)10)11-4-6;/h1-4,8H2,(H,9,10);1H
InChIKeyPPMXZMTVKSQQBF-UHFFFAOYSA-N
MW193.63 g/mol
LogP0.00
Rot. Bonds2

About 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride

4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride (PubChem CID 154853032) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
PubChem CID154853032
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Name4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
SMILESCl.NCC12COC(C(=O)O)(C1)C2
InChIInChI=1S/C7H11NO3.ClH/c8-3-6-1-7(2-6,5(9)10)11-4-6;/h1-4,8H2,(H,9,10);1H
InChIKeyPPMXZMTVKSQQBF-UHFFFAOYSA-N
XLogP0.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride (CID 154853032) is 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride is Cl.NCC12COC(C(=O)O)(C1)C2.
What is the InChIKey of 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
The InChIKey is PPMXZMTVKSQQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3.ClH/c8-3-6-1-7(2-6,5(9)10)11-4-6;/h1-4,8H2,(H,9,10);1H.
What are the key properties of 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride has a molecular weight of 193.63 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 154853032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).