2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol

C9H17NO2 — CID 102113359

IUPAC2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)C2CC(O)C(N)(O)C1C2
InChIInChI=1S/C9H17NO2/c1-8(2)5-3-6(8)9(10,12)7(11)4-5/h5-7,11-12H,3-4,10H2,1-2H3
InChIKeyWRDYPWHZHTZGGF-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.06
Rot. Bonds

About 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol

2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol (PubChem CID 102113359) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
PubChem CID102113359
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)C2CC(O)C(N)(O)C1C2
InChIInChI=1S/C9H17NO2/c1-8(2)5-3-6(8)9(10,12)7(11)4-5/h5-7,11-12H,3-4,10H2,1-2H3
InChIKeyWRDYPWHZHTZGGF-UHFFFAOYSA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
carbanide;2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;uranium
CID 149178506
(1R,2S,3R,5S)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 126970080
(1R,2R,3S,5R)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 10986679
(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol
CID 87752815
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
2-amino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 91184930
(1R,2S,3S,5R)-6,6-dimethyl-2-(octoxymethyl)bicyclo[3.1.1]heptane-2,3-diol
CID 10851658
methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate
CID 101057759
cis-(1S,3R)-3-amino-2,2-dimethylcyclobutan-1-ol
CID 97300410

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol (CID 102113359) is 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol is CC1(C)C2CC(O)C(N)(O)C1C2.
What is the InChIKey of 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is WRDYPWHZHTZGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)5-3-6(8)9(10,12)7(11)4-5/h5-7,11-12H,3-4,10H2,1-2H3.
What are the key properties of 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 171.24 g/mol, XLogP of 0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 102113359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).