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

C9H16ClNO — CID 69418772

IUPAC(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC1(C)O[C@@H]2C[C@@H]1N(CCCl)C2
InChIInChI=1S/C9H16ClNO/c1-9(2)8-5-7(12-9)6-11(8)4-3-10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyVJAYYCVBSPTJPV-SFYZADRCSA-N
MW189.69 g/mol
LogP1.48
Rot. Bonds2

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

(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 69418772) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID69418772
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC1(C)O[C@@H]2C[C@@H]1N(CCCl)C2
InChIInChI=1S/C9H16ClNO/c1-9(2)8-5-7(12-9)6-11(8)4-3-10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyVJAYYCVBSPTJPV-SFYZADRCSA-N
XLogP1.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.48
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

(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 55298474
(1R,4R)-3,3,5-trimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59319940
(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
CID 69418771
5-(2-Chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 76225091
(1S,4S)-3,3,5-trimethyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 89061476
(4R)-5-(4-methylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 90142654
1-Methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 123489694
(1S,4S)-5-(2-methylpentan-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129035511
5-(3-Chloropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129051498
(1R,4R)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 152261470
(1R,4R)-5-(4-methylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 156141367
(1S,4S)-5-(4-methylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 156141369

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?
The IUPAC name of (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 69418772) is (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane is CC1(C)O[C@@H]2C[C@@H]1N(CCCl)C2.
What is the InChIKey of (1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is VJAYYCVBSPTJPV-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-9(2)8-5-7(12-9)6-11(8)4-3-10/h7-8H,3-6H2,1-2H3/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?
(1R,4S)-5-(2-chloroethyl)-3,3-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 189.69 g/mol, XLogP of 1.48, 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 is sourced from PubChem (CID 69418772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).