3-azabicyclo[3.1.1]heptane-2,4-diol

C6H11NO2 — CID 176808697

IUPAC3-azabicyclo[3.1.1]heptane-2,4-diol
SMILESOC1NC(O)C2CC1C2
InChIInChI=1S/C6H11NO2/c8-5-3-1-4(2-3)6(9)7-5/h3-9H,1-2H2
InChIKeyQBTZKACHYJWUEV-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.75
Rot. Bonds

About 3-azabicyclo[3.1.1]heptane-2,4-diol

3-azabicyclo[3.1.1]heptane-2,4-diol (PubChem CID 176808697) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-azabicyclo[3.1.1]heptane-2,4-diol.

Molecular Properties

Compound Name3-azabicyclo[3.1.1]heptane-2,4-diol
PubChem CID176808697
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-azabicyclo[3.1.1]heptane-2,4-diol
SMILESOC1NC(O)C2CC1C2
InChIInChI=1S/C6H11NO2/c8-5-3-1-4(2-3)6(9)7-5/h3-9H,1-2H2
InChIKeyQBTZKACHYJWUEV-UHFFFAOYSA-N
XLogP-0.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tricyclo[4.3.1.13,8]undecane-2,7-diol
CID 12673622
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
2,4-diazabicyclo[1.1.1]pentane
CID 101033325
(4S,5S)-tricyclo[6.2.1.02,7]undecane-4,5-diol
CID 166987475
2-azatricyclo[6.2.0.03,6]decane
CID 53424320
(2R,3aR,3bS,5S,6aR,7aS)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-cyclopenta[a]pentalene-2,5-diol
CID 15363007
boric acid;cyclohexane-1,3,5-triol
CID 67659850
(1S,2S,4S,5S)-cyclohexane-1,2,4,5-tetrol
CID 10855621
(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane
CID 134943434
cyclobutane-1,3-diol
CID 175518786
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.1]heptane-2,4-diol?
The IUPAC name of 3-azabicyclo[3.1.1]heptane-2,4-diol (CID 176808697) is 3-azabicyclo[3.1.1]heptane-2,4-diol.
What is the SMILES notation for 3-azabicyclo[3.1.1]heptane-2,4-diol?
The canonical SMILES for 3-azabicyclo[3.1.1]heptane-2,4-diol is OC1NC(O)C2CC1C2.
What is the InChIKey of 3-azabicyclo[3.1.1]heptane-2,4-diol?
The InChIKey is QBTZKACHYJWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-5-3-1-4(2-3)6(9)7-5/h3-9H,1-2H2.
What are the key properties of 3-azabicyclo[3.1.1]heptane-2,4-diol?
3-azabicyclo[3.1.1]heptane-2,4-diol has a molecular weight of 129.16 g/mol, XLogP of -0.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.1]heptane-2,4-diol is sourced from PubChem (CID 176808697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).