(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C8H13NO3 — CID 98398544

IUPAC(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC(=O)C[C@@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C8H13NO3/c1-9-5-2-4(10)3-6(9)8(12)7(5)11/h5-8,11-12H,2-3H2,1H3/t5-,6-,7-,8+/m1/s1
InChIKeyBBZXQEXUIOSPAN-XUTVFYLZSA-N
MW171.20 g/mol
LogP-1.25
Rot. Bonds

About (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98398544) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98398544
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC(=O)C[C@@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C8H13NO3/c1-9-5-2-4(10)3-6(9)8(12)7(5)11/h5-8,11-12H,2-3H2,1H3/t5-,6-,7-,8+/m1/s1
InChIKeyBBZXQEXUIOSPAN-XUTVFYLZSA-N
XLogP-1.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 98398544) is (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC(=O)C[C@@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is BBZXQEXUIOSPAN-XUTVFYLZSA-N. The full InChI is InChI=1S/C8H13NO3/c1-9-5-2-4(10)3-6(9)8(12)7(5)11/h5-8,11-12H,2-3H2,1H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 171.20 g/mol, XLogP of -1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98398544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).