(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride

C7H13Cl2NO — CID 169004869

IUPAC(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.ClCCN1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C7H12ClNO.ClH/c8-1-2-9-4-7-3-6(9)5-10-7;/h6-7H,1-5H2;1H/t6-,7-;/m1./s1
InChIKeyYBWXCMSARYFXFG-ZJLYAJKPSA-N
MW198.09 g/mol
LogP1.12
Rot. Bonds2

About (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride

(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 169004869) has the molecular formula C7H13Cl2NO and a molecular weight of 198.09 g/mol. Its IUPAC name is (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID169004869
Molecular FormulaC7H13Cl2NO
Molecular Weight198.09 g/mol
Exact Mass197.04
IUPAC Name(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCl.ClCCN1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C7H12ClNO.ClH/c8-1-2-9-4-7-3-6(9)5-10-7;/h6-7H,1-5H2;1H/t6-,7-;/m1./s1
InChIKeyYBWXCMSARYFXFG-ZJLYAJKPSA-N
XLogP1.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Oxa-5-azabicyclo[2.2.1]heptane, 5-methyl-, (1S,4S)-
CID 22967052
(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 55298474
(4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 57770253
(1S,4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58283768
(1R,4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58633691
(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58679841
(1R,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 58679844
5-Ethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59232555
(4R)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59985458
(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
CID 69418771
(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 69418772
(1R,4R)-5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 70644632

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride (CID 169004869) is (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride is Cl.ClCCN1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is YBWXCMSARYFXFG-ZJLYAJKPSA-N. The full InChI is InChI=1S/C7H12ClNO.ClH/c8-1-2-9-4-7-3-6(9)5-10-7;/h6-7H,1-5H2;1H/t6-,7-;/m1./s1.
What are the key properties of (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 198.09 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 169004869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).