(1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride

C7H12ClNO2 — CID 171921260

IUPAC(1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
SMILESC[C@@H]1[C@H]2CN[C@@]1(C(=O)O)C2.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-4-5-2-7(4,6(9)10)8-3-5;/h4-5,8H,2-3H2,1H3,(H,9,10);1H/t4-,5-,7+;/m1./s1
InChIKeyKGMCAYXEPHCFKU-SPVONFOCSA-N
MW177.63 g/mol
LogP0.49
Rot. Bonds1

About (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride

(1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride (PubChem CID 171921260) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
PubChem CID171921260
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
SMILESC[C@@H]1[C@H]2CN[C@@]1(C(=O)O)C2.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-4-5-2-7(4,6(9)10)8-3-5;/h4-5,8H,2-3H2,1H3,(H,9,10);1H/t4-,5-,7+;/m1./s1
InChIKeyKGMCAYXEPHCFKU-SPVONFOCSA-N
XLogP0.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
The IUPAC name of (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride (CID 171921260) is (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride is C[C@@H]1[C@H]2CN[C@@]1(C(=O)O)C2.Cl.
What is the InChIKey of (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
The InChIKey is KGMCAYXEPHCFKU-SPVONFOCSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c1-4-5-2-7(4,6(9)10)8-3-5;/h4-5,8H,2-3H2,1H3,(H,9,10);1H/t4-,5-,7+;/m1./s1.
What are the key properties of (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride?
(1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 171921260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).