(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate

C11H17F2NO3 — CID 71232343

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
SMILESCN1C2COCC1CC(OC(=O)C(C)(F)F)C2
InChIInChI=1S/C11H17F2NO3/c1-11(12,13)10(15)17-9-3-7-5-16-6-8(4-9)14(7)2/h7-9H,3-6H2,1-2H3
InChIKeyOVRGYJGTTDNMQO-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.05
Rot. Bonds2

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate (PubChem CID 71232343) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
PubChem CID71232343
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
SMILESCN1C2COCC1CC(OC(=O)C(C)(F)F)C2
InChIInChI=1S/C11H17F2NO3/c1-11(12,13)10(15)17-9-3-7-5-16-6-8(4-9)14(7)2/h7-9H,3-6H2,1-2H3
InChIKeyOVRGYJGTTDNMQO-UHFFFAOYSA-N
XLogP1.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate (CID 71232343) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate is CN1C2COCC1CC(OC(=O)C(C)(F)F)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
The InChIKey is OVRGYJGTTDNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-11(12,13)10(15)17-9-3-7-5-16-6-8(4-9)14(7)2/h7-9H,3-6H2,1-2H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate has a molecular weight of 249.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 71232343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).