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

C11H12BrNO — CID 118859488

IUPAC(1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESBrc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C11H12BrNO/c12-8-3-1-7(2-4-8)11-10-5-9(14-11)6-13-10/h1-4,9-11,13H,5-6H2/t9-,10-,11+/m0/s1
InChIKeyDSVKOTGRDBKALE-GARJFASQSA-N
MW254.13 g/mol
LogP2.25
Rot. Bonds1

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

(1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 118859488) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID118859488
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESBrc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C11H12BrNO/c12-8-3-1-7(2-4-8)11-10-5-9(14-11)6-13-10/h1-4,9-11,13H,5-6H2/t9-,10-,11+/m0/s1
InChIKeyDSVKOTGRDBKALE-GARJFASQSA-N
XLogP2.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.25
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-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 118859488) is (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is Brc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is DSVKOTGRDBKALE-GARJFASQSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-8-3-1-7(2-4-8)11-10-5-9(14-11)6-13-10/h1-4,9-11,13H,5-6H2/t9-,10-,11+/m0/s1.
What are the key properties of (1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,3R,4S)-3-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 254.13 g/mol, XLogP of 2.25, 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-(4-bromophenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118859488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).