(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol

C8H14ClNO — CID 42554392

IUPAC(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@@]1(CCl)CN2CCC1CC2
InChIInChI=1S/C8H14ClNO/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-6H2/t8-/m0/s1
InChIKeyVHMRKWDUGMGPLX-QMMMGPOBSA-N
MW175.66 g/mol
LogP0.68
Rot. Bonds1

About (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 42554392) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID42554392
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@@]1(CCl)CN2CCC1CC2
InChIInChI=1S/C8H14ClNO/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-6H2/t8-/m0/s1
InChIKeyVHMRKWDUGMGPLX-QMMMGPOBSA-N
XLogP0.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 42554392) is (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol is O[C@@]1(CCl)CN2CCC1CC2.
What is the InChIKey of (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is VHMRKWDUGMGPLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14ClNO/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-6H2/t8-/m0/s1.
What are the key properties of (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 175.66 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(chloromethyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 42554392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).