oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate

C11H17NO3 — CID 177168977

IUPACoxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCOCC1)C1C2CNC1C2
InChIInChI=1S/C11H17NO3/c13-11(10-7-5-9(10)12-6-7)15-8-1-3-14-4-2-8/h7-10,12H,1-6H2
InChIKeyRYIMHSQREVBGRN-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.32
Rot. Bonds2

About oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate

oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177168977) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177168977
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameoxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OC1CCOCC1)C1C2CNC1C2
InChIInChI=1S/C11H17NO3/c13-11(10-7-5-9(10)12-6-7)15-8-1-3-14-4-2-8/h7-10,12H,1-6H2
InChIKeyRYIMHSQREVBGRN-UHFFFAOYSA-N
XLogP0.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177168977) is oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate is O=C(OC1CCOCC1)C1C2CNC1C2.
What is the InChIKey of oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is RYIMHSQREVBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c13-11(10-7-5-9(10)12-6-7)15-8-1-3-14-4-2-8/h7-10,12H,1-6H2.
What are the key properties of oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177168977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).