(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride

C9H17Cl2NO — CID 69418771

IUPAC(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCC1(C)O[C@@H]2C[C@@H]1N(CCCl)C2.Cl
InChIInChI=1S/C9H16ClNO.ClH/c1-9(2)8-5-7(12-9)6-11(8)4-3-10;/h7-8H,3-6H2,1-2H3;1H/t7-,8+;/m1./s1
InChIKeyRQTRNSPKHAOTAI-WLYNEOFISA-N
MW226.15 g/mol
LogP1.90
Rot. Bonds2

About (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride

(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 69418771) has the molecular formula C9H17Cl2NO and a molecular weight of 226.15 g/mol. Its IUPAC name is (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Name(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID69418771
Molecular FormulaC9H17Cl2NO
Molecular Weight226.15 g/mol
Exact Mass225.07
IUPAC Name(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
SMILESCC1(C)O[C@@H]2C[C@@H]1N(CCCl)C2.Cl
InChIInChI=1S/C9H16ClNO.ClH/c1-9(2)8-5-7(12-9)6-11(8)4-3-10;/h7-8H,3-6H2,1-2H3;1H/t7-,8+;/m1./s1
InChIKeyRQTRNSPKHAOTAI-WLYNEOFISA-N
XLogP1.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
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 (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride (CID 69418771) is (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride is CC1(C)O[C@@H]2C[C@@H]1N(CCCl)C2.Cl.
What is the InChIKey of (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is RQTRNSPKHAOTAI-WLYNEOFISA-N. The full InChI is InChI=1S/C9H16ClNO.ClH/c1-9(2)8-5-7(12-9)6-11(8)4-3-10;/h7-8H,3-6H2,1-2H3;1H/t7-,8+;/m1./s1.
What are the key properties of (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride?
(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 226.15 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 69418771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).