(1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane

C11H13NO — CID 118700375

IUPAC(1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C11H13NO/c1-2-4-8(5-3-1)11-10-6-9(13-11)7-12-10/h1-5,9-12H,6-7H2/t9-,10-,11+/m0/s1
InChIKeyIBYIIBNXDPBSTK-GARJFASQSA-N
MW175.23 g/mol
LogP1.49
Rot. Bonds1

About (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 118700375) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID118700375
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C11H13NO/c1-2-4-8(5-3-1)11-10-6-9(13-11)7-12-10/h1-5,9-12H,6-7H2/t9-,10-,11+/m0/s1
InChIKeyIBYIIBNXDPBSTK-GARJFASQSA-N
XLogP1.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 118700375) is (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane is c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is IBYIIBNXDPBSTK-GARJFASQSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-4-8(5-3-1)11-10-6-9(13-11)7-12-10/h1-5,9-12H,6-7H2/t9-,10-,11+/m0/s1.
What are the key properties of (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 175.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-phenyl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118700375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).