(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

C12H23NO2 — CID 101212284

IUPAC(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@@H]2C[C@@H](NCCO)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C12H23NO2/c1-11(2)8-6-9(11)12(3,15)10(7-8)13-4-5-14/h8-10,13-15H,4-7H2,1-3H3/t8-,9-,10+,12-/m0/s1
InChIKeyVMNBYCCACVITJG-GUDRVLHUSA-N
MW213.32 g/mol
LogP0.75
Rot. Bonds3

About (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 101212284) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID101212284
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@@H]2C[C@@H](NCCO)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C12H23NO2/c1-11(2)8-6-9(11)12(3,15)10(7-8)13-4-5-14/h8-10,13-15H,4-7H2,1-3H3/t8-,9-,10+,12-/m0/s1
InChIKeyVMNBYCCACVITJG-GUDRVLHUSA-N
XLogP0.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (CID 101212284) is (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is CC1(C)[C@@H]2C[C@@H](NCCO)[C@@](C)(O)[C@H]1C2.
What is the InChIKey of (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is VMNBYCCACVITJG-GUDRVLHUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2)8-6-9(11)12(3,15)10(7-8)13-4-5-14/h8-10,13-15H,4-7H2,1-3H3/t8-,9-,10+,12-/m0/s1.
What are the key properties of (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
(1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 213.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-(2-hydroxyethylamino)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 101212284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).