tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C13H21F3N2O3 — CID 139034099

IUPACtert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)C2(O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)21-10(19)18-6-8-4-17-5-9(7-18)12(8,20)13(14,15)16/h8-9,17,20H,4-7H2,1-3H3
InChIKeyCABUOTPGVWVLFZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.37
Rot. Bonds

About tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 139034099) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID139034099
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(C1)C2(O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)21-10(19)18-6-8-4-17-5-9(7-18)12(8,20)13(14,15)16/h8-9,17,20H,4-7H2,1-3H3
InChIKeyCABUOTPGVWVLFZ-UHFFFAOYSA-N
XLogP1.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.37
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-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 139034099) is tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CNCC(C1)C2(O)C(F)(F)F.
What is the InChIKey of tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CABUOTPGVWVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-11(2,3)21-10(19)18-6-8-4-17-5-9(7-18)12(8,20)13(14,15)16/h8-9,17,20H,4-7H2,1-3H3.
What are the key properties of tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-hydroxy-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 1.37, 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-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 139034099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).