(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane

C13H25NO2 — CID 170386300

IUPAC(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane
SMILESCC(C)(C)OCCCN1CCO[C@H]2CC[C@H]21
InChIInChI=1S/C13H25NO2/c1-13(2,3)16-9-4-7-14-8-10-15-12-6-5-11(12)14/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyLLVHPQYYOAELCA-NEPJUHHUSA-N
MW227.35 g/mol
LogP2.05
Rot. Bonds4

About (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane

(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane (PubChem CID 170386300) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane
PubChem CID170386300
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane
SMILESCC(C)(C)OCCCN1CCO[C@H]2CC[C@H]21
InChIInChI=1S/C13H25NO2/c1-13(2,3)16-9-4-7-14-8-10-15-12-6-5-11(12)14/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyLLVHPQYYOAELCA-NEPJUHHUSA-N
XLogP2.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane?
The IUPAC name of (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane (CID 170386300) is (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane.
What is the SMILES notation for (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane?
The canonical SMILES for (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane is CC(C)(C)OCCCN1CCO[C@H]2CC[C@H]21.
What is the InChIKey of (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane?
The InChIKey is LLVHPQYYOAELCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)16-9-4-7-14-8-10-15-12-6-5-11(12)14/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane?
(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane has a molecular weight of 227.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane is sourced from PubChem (CID 170386300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).