tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C15H22F3NO4 — CID 171952316

IUPACtert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C(F)(F)F)C1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO4/c1-9(15(16,17)18)14(21)5-10-7-22-8-11(6-14)19(10)12(20)23-13(2,3)4/h10-11,21H,1,5-8H2,2-4H3
InChIKeyDSLLGHGXVJKSLW-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952316) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952316
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Nametert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(C(F)(F)F)C1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO4/c1-9(15(16,17)18)14(21)5-10-7-22-8-11(6-14)19(10)12(20)23-13(2,3)4/h10-11,21H,1,5-8H2,2-4H3
InChIKeyDSLLGHGXVJKSLW-UHFFFAOYSA-N
XLogP2.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952316) is tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(C(F)(F)F)C1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DSLLGHGXVJKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-9(15(16,17)18)14(21)5-10-7-22-8-11(6-14)19(10)12(20)23-13(2,3)4/h10-11,21H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).