(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol

C7H13NO3 — CID 46862440

IUPAC(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol
SMILESO[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H]12
InChIInChI=1S/C7H13NO3/c9-5-3-8-2-1-4(8)6(10)7(5)11/h4-7,9-11H,1-3H2/t4-,5+,6-,7-/m1/s1
InChIKeyQONHNVATVVPXTG-XZBKPIIZSA-N
MW159.19 g/mol
LogP-1.84
Rot. Bonds

About (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol

(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol (PubChem CID 46862440) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol
PubChem CID46862440
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol
SMILESO[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H]12
InChIInChI=1S/C7H13NO3/c9-5-3-8-2-1-4(8)6(10)7(5)11/h4-7,9-11H,1-3H2/t4-,5+,6-,7-/m1/s1
InChIKeyQONHNVATVVPXTG-XZBKPIIZSA-N
XLogP-1.84
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 11401041
(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
CID 11183076
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1R,6S,7R,8R,8aS)-1-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 10845389
8-amino-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
CID 85195122
1,2,3,5,6,7,8,8a-octahydroindolizine-2,6,7,8-tetrol
CID 72828543
(1R,6R,7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol
CID 11148002
(6S,7R,8S,8aR)-7-propan-2-yloxy-1,2,3,5,6,7,8,8a-octahydroindolizine-6,8-diol
CID 10242390

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol?
The IUPAC name of (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol (CID 46862440) is (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol?
The canonical SMILES for (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol is O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H]12.
What is the InChIKey of (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol?
The InChIKey is QONHNVATVVPXTG-XZBKPIIZSA-N. The full InChI is InChI=1S/C7H13NO3/c9-5-3-8-2-1-4(8)6(10)7(5)11/h4-7,9-11H,1-3H2/t4-,5+,6-,7-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol?
(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol has a molecular weight of 159.19 g/mol, XLogP of -1.84, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol is sourced from PubChem (CID 46862440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).