tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate

C13H23NO3 — CID 23565397

IUPACtert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(CO)C2)C1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-5-4-13(9-14)6-10(7-13)8-15/h10,15H,4-9H2,1-3H3
InChIKeyNADWHBFAGOIEAE-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 23565397) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID23565397
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(CO)C2)C1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-5-4-13(9-14)6-10(7-13)8-15/h10,15H,4-9H2,1-3H3
InChIKeyNADWHBFAGOIEAE-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate (CID 23565397) is tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(CO)C2)C1.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is NADWHBFAGOIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-5-4-13(9-14)6-10(7-13)8-15/h10,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 23565397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).