N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C17H20F2N2O3 — CID 121413631

IUPACN-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2ccc3c(c2)OC(F)(F)O3)C2CCN1CC2
InChIInChI=1S/C17H20F2N2O3/c1-16(2)14(10-5-7-21(16)8-6-10)20-15(22)11-3-4-12-13(9-11)24-17(18,19)23-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,20,22)/t14-/m1/s1
InChIKeyXWYOQYQNPLKZRO-CQSZACIVSA-N
MW338.35 g/mol
LogP2.61
Rot. Bonds2

About N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 121413631) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID121413631
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC NameN-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2ccc3c(c2)OC(F)(F)O3)C2CCN1CC2
InChIInChI=1S/C17H20F2N2O3/c1-16(2)14(10-5-7-21(16)8-6-10)20-15(22)11-3-4-12-13(9-11)24-17(18,19)23-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,20,22)/t14-/m1/s1
InChIKeyXWYOQYQNPLKZRO-CQSZACIVSA-N
XLogP2.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 121413631) is N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is CC1(C)[C@H](NC(=O)c2ccc3c(c2)OC(F)(F)O3)C2CCN1CC2.
What is the InChIKey of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is XWYOQYQNPLKZRO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-16(2)14(10-5-7-21(16)8-6-10)20-15(22)11-3-4-12-13(9-11)24-17(18,19)23-12/h3-4,9-10,14H,5-8H2,1-2H3,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 121413631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).