(1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol

C13H25NO2 — CID 140812345

IUPAC(1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol
SMILESCC(C)C1N[C@@H]2C[C@H](OC[C@H]2O)C1C(C)C
InChIInChI=1S/C13H25NO2/c1-7(2)12-11-5-9(10(15)6-16-11)14-13(12)8(3)4/h7-15H,5-6H2,1-4H3/t9-,10-,11+,12?,13?/m1/s1
InChIKeyIWNLECKKLBFOGO-VFPQWFPESA-N
MW227.35 g/mol
LogP1.40
Rot. Bonds2

About (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol

(1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol (PubChem CID 140812345) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol.

Molecular Properties

Compound Name(1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol
PubChem CID140812345
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol
SMILESCC(C)C1N[C@@H]2C[C@H](OC[C@H]2O)C1C(C)C
InChIInChI=1S/C13H25NO2/c1-7(2)12-11-5-9(10(15)6-16-11)14-13(12)8(3)4/h7-15H,5-6H2,1-4H3/t9-,10-,11+,12?,13?/m1/s1
InChIKeyIWNLECKKLBFOGO-VFPQWFPESA-N
XLogP1.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol?
The IUPAC name of (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol (CID 140812345) is (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol.
What is the SMILES notation for (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol?
The canonical SMILES for (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol is CC(C)C1N[C@@H]2C[C@H](OC[C@H]2O)C1C(C)C.
What is the InChIKey of (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol?
The InChIKey is IWNLECKKLBFOGO-VFPQWFPESA-N. The full InChI is InChI=1S/C13H25NO2/c1-7(2)12-11-5-9(10(15)6-16-11)14-13(12)8(3)4/h7-15H,5-6H2,1-4H3/t9-,10-,11+,12?,13?/m1/s1.
What are the key properties of (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol?
(1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol has a molecular weight of 227.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-7,8-di(propan-2-yl)-2-oxa-6-azabicyclo[3.3.1]nonan-4-ol is sourced from PubChem (CID 140812345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).