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

C7H12ClNO — CID 55298474

IUPAC(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClCCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H12ClNO/c8-1-2-9-4-7-3-6(9)5-10-7/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyWHKQYMDYGQYHFM-BQBZGAKWSA-N
MW161.63 g/mol
LogP0.70
Rot. Bonds2

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

(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 55298474) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID55298474
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClCCN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C7H12ClNO/c8-1-2-9-4-7-3-6(9)5-10-7/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyWHKQYMDYGQYHFM-BQBZGAKWSA-N
XLogP0.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 50.70
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 (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 55298474) is (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane is ClCCN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is WHKQYMDYGQYHFM-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12ClNO/c8-1-2-9-4-7-3-6(9)5-10-7/h6-7H,1-5H2/t6-,7-/m0/s1.
What are the key properties of (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 161.63 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(2-chloroethyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 55298474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).