2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol

C13H25NO2 — CID 103816162

IUPAC2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol
SMILESCC1(C)C(NC(CO)CO)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H25NO2/c1-13(2)11-6-4-3-5-10(11)12(13)14-9(7-15)8-16/h9-12,14-16H,3-8H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyIZOBMIDCHUPZAS-UBNQGINQSA-N
MW227.35 g/mol
LogP1.14
Rot. Bonds4

About 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol

2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol (PubChem CID 103816162) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol
PubChem CID103816162
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol
SMILESCC1(C)C(NC(CO)CO)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H25NO2/c1-13(2)11-6-4-3-5-10(11)12(13)14-9(7-15)8-16/h9-12,14-16H,3-8H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyIZOBMIDCHUPZAS-UBNQGINQSA-N
XLogP1.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol with MolForge

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Related Compounds

(2R)-1-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propan-2-ol
CID 103906690
N-ethyl-9,9-dimethylbicyclo[5.2.0]nonan-8-amine
CID 81422931
14,14-dimethyl-N-propylbicyclo[10.2.0]tetradecan-13-amine
CID 81422701
(1S,6R)-N-(2-chloroprop-2-enyl)-8,8-dimethylbicyclo[4.2.0]octan-7-amine
CID 103902378
7,7-dimethyl-N-propylbicyclo[3.2.0]heptan-6-amine
CID 81422181
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methoxypropan-1-ol
CID 114155618
2-[(2,2-dimethylcyclohexyl)amino]propane-1,3-diol
CID 79836294
(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine
CID 103816158
2-[(2-cyclohexylcyclohexyl)amino]propane-1,3-diol
CID 65313032
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-3-methoxypropan-1-ol
CID 106187432
2-[[(1S,2R)-2-methylcyclohexyl]amino]propane-1,3-diol
CID 96980097
2-[(2-pyrrolidin-2-ylcyclohexyl)amino]butan-1-ol
CID 79545851

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol (CID 103816162) is 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol is CC1(C)C(NC(CO)CO)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol?
The InChIKey is IZOBMIDCHUPZAS-UBNQGINQSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2)11-6-4-3-5-10(11)12(13)14-9(7-15)8-16/h9-12,14-16H,3-8H2,1-2H3/t10-,11+,12?/m1/s1.
What are the key properties of 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol?
2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol has a molecular weight of 227.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propane-1,3-diol is sourced from PubChem (CID 103816162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).