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

C15H29NO — CID 59574234

IUPAC(1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
SMILESC[C@@H]1[C@@H]2C[C@H](CC1(O)CNC(C)(C)C)C2(C)C
InChIInChI=1S/C15H29NO/c1-10-12-7-11(14(12,5)6)8-15(10,17)9-16-13(2,3)4/h10-12,16-17H,7-9H2,1-6H3/t10-,11-,12+,15?/m1/s1
InChIKeyVVWGSHSBRIYDAY-TWSJYFLVSA-N
MW239.40 g/mol
LogP2.81
Rot. Bonds2

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

(1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol (PubChem CID 59574234) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol.

Molecular Properties

Compound Name(1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
PubChem CID59574234
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
SMILESC[C@@H]1[C@@H]2C[C@H](CC1(O)CNC(C)(C)C)C2(C)C
InChIInChI=1S/C15H29NO/c1-10-12-7-11(14(12,5)6)8-15(10,17)9-16-13(2,3)4/h10-12,16-17H,7-9H2,1-6H3/t10-,11-,12+,15?/m1/s1
InChIKeyVVWGSHSBRIYDAY-TWSJYFLVSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol?
The IUPAC name of (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol (CID 59574234) is (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol.
What is the SMILES notation for (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol?
The canonical SMILES for (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol is C[C@@H]1[C@@H]2C[C@H](CC1(O)CNC(C)(C)C)C2(C)C.
What is the InChIKey of (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol?
The InChIKey is VVWGSHSBRIYDAY-TWSJYFLVSA-N. The full InChI is InChI=1S/C15H29NO/c1-10-12-7-11(14(12,5)6)8-15(10,17)9-16-13(2,3)4/h10-12,16-17H,7-9H2,1-6H3/t10-,11-,12+,15?/m1/s1.
What are the key properties of (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol?
(1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol has a molecular weight of 239.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[(tert-butylamino)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol is sourced from PubChem (CID 59574234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).