tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C14H26N2O3 — CID 22490254

IUPACtert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C)CNCC(C)(C1)C2O
InChIInChI=1S/C14H26N2O3/c1-12(2,3)19-11(18)16-8-13(4)6-15-7-14(5,9-16)10(13)17/h10,15,17H,6-9H2,1-5H3
InChIKeyPFLURNNMZRZJOU-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.21
Rot. Bonds

About tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 22490254) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID22490254
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C)CNCC(C)(C1)C2O
InChIInChI=1S/C14H26N2O3/c1-12(2,3)19-11(18)16-8-13(4)6-15-7-14(5,9-16)10(13)17/h10,15,17H,6-9H2,1-5H3
InChIKeyPFLURNNMZRZJOU-UHFFFAOYSA-N
XLogP1.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 22490254) is tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2(C)CNCC(C)(C1)C2O.
What is the InChIKey of tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PFLURNNMZRZJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-12(2,3)19-11(18)16-8-13(4)6-15-7-14(5,9-16)10(13)17/h10,15,17H,6-9H2,1-5H3.
What are the key properties of tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 22490254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).