(1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane

C13H16ClNO — CID 53320864

IUPAC(1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane
SMILESClc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C13H16ClNO/c14-9-2-1-3-12(6-9)16-13-7-10-4-5-11(8-13)15-10/h1-3,6,10-11,13,15H,4-5,7-8H2/t10-,11+,13?
InChIKeyCEJARUPLPSANRD-QYJAPNMZSA-N
MW237.73 g/mol
LogP3.00
Rot. Bonds2

About (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane

(1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 53320864) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID53320864
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane
SMILESClc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C13H16ClNO/c14-9-2-1-3-12(6-9)16-13-7-10-4-5-11(8-13)15-10/h1-3,6,10-11,13,15H,4-5,7-8H2/t10-,11+,13?
InChIKeyCEJARUPLPSANRD-QYJAPNMZSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane (CID 53320864) is (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane is Clc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1.
What is the InChIKey of (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is CEJARUPLPSANRD-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-9-2-1-3-12(6-9)16-13-7-10-4-5-11(8-13)15-10/h1-3,6,10-11,13,15H,4-5,7-8H2/t10-,11+,13?.
What are the key properties of (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 237.73 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-chlorophenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 53320864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).