(1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol

C8H15NO3 — CID 91664013

IUPAC(1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2
InChIInChI=1S/C8H15NO3/c10-3-4-5-1-2-6(9-5)8(12)7(4)11/h4-12H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
InChIKeyGQKYZJDPLYFSSX-GWVFRZDISA-N
MW173.21 g/mol
LogP-1.55
Rot. Bonds1

About (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol (PubChem CID 91664013) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol
PubChem CID91664013
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2
InChIInChI=1S/C8H15NO3/c10-3-4-5-1-2-6(9-5)8(12)7(4)11/h4-12H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
InChIKeyGQKYZJDPLYFSSX-GWVFRZDISA-N
XLogP-1.55
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol (CID 91664013) is (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol is OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2.
What is the InChIKey of (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is GQKYZJDPLYFSSX-GWVFRZDISA-N. The full InChI is InChI=1S/C8H15NO3/c10-3-4-5-1-2-6(9-5)8(12)7(4)11/h4-12H,1-3H2/t4-,5+,6-,7-,8+/m0/s1.
What are the key properties of (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 173.21 g/mol, XLogP of -1.55, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R)-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 91664013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).