tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate

C13H23NO4 — CID 155970391

IUPACtert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCOCC2)C1CO
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-13(10(14)8-15)4-6-17-7-5-13/h10,15H,4-9H2,1-3H3
InChIKeyXNUDDNCVYLKKSV-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 155970391) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID155970391
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCOCC2)C1CO
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-13(10(14)8-15)4-6-17-7-5-13/h10,15H,4-9H2,1-3H3
InChIKeyXNUDDNCVYLKKSV-UHFFFAOYSA-N
XLogP1.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate (CID 155970391) is tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCOCC2)C1CO.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is XNUDDNCVYLKKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-9-13(10(14)8-15)4-6-17-7-5-13/h10,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155970391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).