(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol

C12H23NO3 — CID 10680930

IUPAC(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
SMILESCC(C)(C)O[C@H]1CCN2C[C@@H](O)[C@H](CO)[C@@H]12
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-10-4-5-13-6-9(15)8(7-14)11(10)13/h8-11,14-15H,4-7H2,1-3H3/t8-,9+,10-,11-/m0/s1
InChIKeyAKXYFXTVIWSDJN-VLEAKVRGSA-N
MW229.32 g/mol
LogP0.23
Rot. Bonds2

About (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol

(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol (PubChem CID 10680930) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol.

Molecular Properties

Compound Name(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
PubChem CID10680930
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
SMILESCC(C)(C)O[C@H]1CCN2C[C@@H](O)[C@H](CO)[C@@H]12
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-10-4-5-13-6-9(15)8(7-14)11(10)13/h8-11,14-15H,4-7H2,1-3H3/t8-,9+,10-,11-/m0/s1
InChIKeyAKXYFXTVIWSDJN-VLEAKVRGSA-N
XLogP0.23
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The IUPAC name of (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol (CID 10680930) is (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol.
What is the SMILES notation for (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The canonical SMILES for (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol is CC(C)(C)O[C@H]1CCN2C[C@@H](O)[C@H](CO)[C@@H]12.
What is the InChIKey of (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The InChIKey is AKXYFXTVIWSDJN-VLEAKVRGSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-10-4-5-13-6-9(15)8(7-14)11(10)13/h8-11,14-15H,4-7H2,1-3H3/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol has a molecular weight of 229.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol is sourced from PubChem (CID 10680930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).