2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol

C9H17NO3 — CID 155146439

IUPAC2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol
SMILESOCC(CO)N1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C9H17NO3/c11-5-7(6-12)10-3-8-1-2-9(4-10)13-8/h7-9,11-12H,1-6H2/t8-,9+
InChIKeyXRNNVLRJOWTOIL-DTORHVGOSA-N
MW187.24 g/mol
LogP-0.80
Rot. Bonds3

About 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol

2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol (PubChem CID 155146439) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol
PubChem CID155146439
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol
SMILESOCC(CO)N1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C9H17NO3/c11-5-7(6-12)10-3-8-1-2-9(4-10)13-8/h7-9,11-12H,1-6H2/t8-,9+
InChIKeyXRNNVLRJOWTOIL-DTORHVGOSA-N
XLogP-0.80
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol?
The IUPAC name of 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol (CID 155146439) is 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol.
What is the SMILES notation for 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol?
The canonical SMILES for 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol is OCC(CO)N1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol?
The InChIKey is XRNNVLRJOWTOIL-DTORHVGOSA-N. The full InChI is InChI=1S/C9H17NO3/c11-5-7(6-12)10-3-8-1-2-9(4-10)13-8/h7-9,11-12H,1-6H2/t8-,9+.
What are the key properties of 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol?
2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol has a molecular weight of 187.24 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propane-1,3-diol is sourced from PubChem (CID 155146439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).