7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane

C12H21NO3 — CID 131142357

IUPAC7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESC1CC(CN2CCC3(C2)OCCO3)CCO1
InChIInChI=1S/C12H21NO3/c1-5-14-6-2-11(1)9-13-4-3-12(10-13)15-7-8-16-12/h11H,1-10H2
InChIKeyMDFMROOLBUFYHT-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.86
Rot. Bonds2

About 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane

7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane (PubChem CID 131142357) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
PubChem CID131142357
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESC1CC(CN2CCC3(C2)OCCO3)CCO1
InChIInChI=1S/C12H21NO3/c1-5-14-6-2-11(1)9-13-4-3-12(10-13)15-7-8-16-12/h11H,1-10H2
InChIKeyMDFMROOLBUFYHT-UHFFFAOYSA-N
XLogP0.86
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane (CID 131142357) is 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane is C1CC(CN2CCC3(C2)OCCO3)CCO1.
What is the InChIKey of 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane?
The InChIKey is MDFMROOLBUFYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-14-6-2-11(1)9-13-4-3-12(10-13)15-7-8-16-12/h11H,1-10H2.
What are the key properties of 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane?
7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane has a molecular weight of 227.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 131142357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).