(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one

C15H17F2NO2 — CID 124832353

IUPAC(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H17F2NO2/c1-9(20-12-4-5-13(16)14(17)7-12)15(19)18-8-10-2-3-11(18)6-10/h4-5,7,9-11H,2-3,6,8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyPWJRFLSIRSQLDG-VWYCJHECSA-N
MW281.30 g/mol
LogP2.74
Rot. Bonds3

About (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one

(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one (PubChem CID 124832353) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one
PubChem CID124832353
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one
SMILESC[C@@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H17F2NO2/c1-9(20-12-4-5-13(16)14(17)7-12)15(19)18-8-10-2-3-11(18)6-10/h4-5,7,9-11H,2-3,6,8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyPWJRFLSIRSQLDG-VWYCJHECSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one?
The IUPAC name of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one (CID 124832353) is (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one is C[C@@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one?
The InChIKey is PWJRFLSIRSQLDG-VWYCJHECSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-9(20-12-4-5-13(16)14(17)7-12)15(19)18-8-10-2-3-11(18)6-10/h4-5,7,9-11H,2-3,6,8H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one?
(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one has a molecular weight of 281.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,4-difluorophenoxy)propan-1-one is sourced from PubChem (CID 124832353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).