[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate

C9H17NO4 — CID 130427175

IUPAC[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate
SMILESCNCO[C@@H]1CC[C@H](OC(C)=O)CO1
InChIInChI=1S/C9H17NO4/c1-7(11)14-8-3-4-9(12-5-8)13-6-10-2/h8-10H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyWPDBIPPBTYFWPZ-DTWKUNHWSA-N
MW203.24 g/mol
LogP0.25
Rot. Bonds4

About [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate

[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate (PubChem CID 130427175) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate
PubChem CID130427175
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate
SMILESCNCO[C@@H]1CC[C@H](OC(C)=O)CO1
InChIInChI=1S/C9H17NO4/c1-7(11)14-8-3-4-9(12-5-8)13-6-10-2/h8-10H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyWPDBIPPBTYFWPZ-DTWKUNHWSA-N
XLogP0.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate (CID 130427175) is [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate is CNCO[C@@H]1CC[C@H](OC(C)=O)CO1.
What is the InChIKey of [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate?
The InChIKey is WPDBIPPBTYFWPZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(11)14-8-3-4-9(12-5-8)13-6-10-2/h8-10H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate?
[(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate has a molecular weight of 203.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-(methylaminomethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 130427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).