methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride

C7H14ClNO3 — CID 86346362

IUPACmethyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1COCC[C@@H]1N.Cl
InChIInChI=1S/C7H13NO3.ClH/c1-10-7(9)5-4-11-3-2-6(5)8;/h5-6H,2-4,8H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyFMWMGVFZENRYGU-IBTYICNHSA-N
MW195.65 g/mol
LogP-0.05
Rot. Bonds1

About methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride

methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride (PubChem CID 86346362) has the molecular formula C7H14ClNO3 and a molecular weight of 195.65 g/mol. Its IUPAC name is methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride
PubChem CID86346362
Molecular FormulaC7H14ClNO3
Molecular Weight195.65 g/mol
Exact Mass195.07
IUPAC Namemethyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1COCC[C@@H]1N.Cl
InChIInChI=1S/C7H13NO3.ClH/c1-10-7(9)5-4-11-3-2-6(5)8;/h5-6H,2-4,8H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyFMWMGVFZENRYGU-IBTYICNHSA-N
XLogP-0.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride (CID 86346362) is methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride is COC(=O)[C@@H]1COCC[C@@H]1N.Cl.
What is the InChIKey of methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride?
The InChIKey is FMWMGVFZENRYGU-IBTYICNHSA-N. The full InChI is InChI=1S/C7H13NO3.ClH/c1-10-7(9)5-4-11-3-2-6(5)8;/h5-6H,2-4,8H2,1H3;1H/t5-,6+;/m1./s1.
What are the key properties of methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride?
methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-aminooxane-3-carboxylate;hydrochloride is sourced from PubChem (CID 86346362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).