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

C7H12ClNO — CID 166849956

IUPAC(1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(Cl)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C7H12ClNO/c1-5(8)9-3-7-2-6(9)4-10-7/h5-7H,2-4H2,1H3/t5?,6-,7-/m1/s1
InChIKeySHMVLOMJPBACJF-JXBXZBNISA-N
MW161.63 g/mol
LogP1.04
Rot. Bonds1

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

(1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 166849956) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID166849956
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(Cl)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C7H12ClNO/c1-5(8)9-3-7-2-6(9)4-10-7/h5-7H,2-4H2,1H3/t5?,6-,7-/m1/s1
InChIKeySHMVLOMJPBACJF-JXBXZBNISA-N
XLogP1.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 166849956) is (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(Cl)N1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is SHMVLOMJPBACJF-JXBXZBNISA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5(8)9-3-7-2-6(9)4-10-7/h5-7H,2-4H2,1H3/t5?,6-,7-/m1/s1.
What are the key properties of (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 161.63 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(1-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 166849956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).