(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol

C11H19NO3 — CID 131852154

IUPAC(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
SMILESCCO[C@@H]1C=C[C@H](O)[C@@H](CN2CCC2)O1
InChIInChI=1S/C11H19NO3/c1-2-14-11-5-4-9(13)10(15-11)8-12-6-3-7-12/h4-5,9-11,13H,2-3,6-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyYUCHGOCDIDSHBV-AXFHLTTASA-N
MW213.28 g/mol
LogP0.37
Rot. Bonds4

About (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol

(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol (PubChem CID 131852154) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
PubChem CID131852154
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol
SMILESCCO[C@@H]1C=C[C@H](O)[C@@H](CN2CCC2)O1
InChIInChI=1S/C11H19NO3/c1-2-14-11-5-4-9(13)10(15-11)8-12-6-3-7-12/h4-5,9-11,13H,2-3,6-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyYUCHGOCDIDSHBV-AXFHLTTASA-N
XLogP0.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol (CID 131852154) is (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol is CCO[C@@H]1C=C[C@H](O)[C@@H](CN2CCC2)O1.
What is the InChIKey of (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is YUCHGOCDIDSHBV-AXFHLTTASA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-14-11-5-4-9(13)10(15-11)8-12-6-3-7-12/h4-5,9-11,13H,2-3,6-8H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol?
(2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 213.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(azetidin-1-ylmethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 131852154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).