(2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride

C8H16ClNO3 — CID 178199921

IUPAC(2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride
SMILESCC1(C)C[C@H](N)C[C@@H](C(=O)O)O1.Cl
InChIInChI=1S/C8H15NO3.ClH/c1-8(2)4-5(9)3-6(12-8)7(10)11;/h5-6H,3-4,9H2,1-2H3,(H,10,11);1H/t5-,6+;/m1./s1
InChIKeyHINISOBJEOHAIW-IBTYICNHSA-N
MW209.67 g/mol
LogP0.78
Rot. Bonds1

About (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride

(2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride (PubChem CID 178199921) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride
PubChem CID178199921
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Name(2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride
SMILESCC1(C)C[C@H](N)C[C@@H](C(=O)O)O1.Cl
InChIInChI=1S/C8H15NO3.ClH/c1-8(2)4-5(9)3-6(12-8)7(10)11;/h5-6H,3-4,9H2,1-2H3,(H,10,11);1H/t5-,6+;/m1./s1
InChIKeyHINISOBJEOHAIW-IBTYICNHSA-N
XLogP0.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride (CID 178199921) is (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride is CC1(C)C[C@H](N)C[C@@H](C(=O)O)O1.Cl.
What is the InChIKey of (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride?
The InChIKey is HINISOBJEOHAIW-IBTYICNHSA-N. The full InChI is InChI=1S/C8H15NO3.ClH/c1-8(2)4-5(9)3-6(12-8)7(10)11;/h5-6H,3-4,9H2,1-2H3,(H,10,11);1H/t5-,6+;/m1./s1.
What are the key properties of (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride?
(2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride has a molecular weight of 209.67 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-6,6-dimethyloxane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 178199921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).