tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate

C13H24N2O3 — CID 178199953

IUPACtert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(CN)(CO)C2
InChIInChI=1S/C13H24N2O3/c1-11(2,3)18-10(17)15-7-13(8-15)4-12(5-13,6-14)9-16/h16H,4-9,14H2,1-3H3
InChIKeyDLXYRIOELPQHEX-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds2

About tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 178199953) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID178199953
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(CN)(CO)C2
InChIInChI=1S/C13H24N2O3/c1-11(2,3)18-10(17)15-7-13(8-15)4-12(5-13,6-14)9-16/h16H,4-9,14H2,1-3H3
InChIKeyDLXYRIOELPQHEX-UHFFFAOYSA-N
XLogP0.95
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 178199953) is tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CC(CN)(CO)C2.
What is the InChIKey of tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is DLXYRIOELPQHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-11(2,3)18-10(17)15-7-13(8-15)4-12(5-13,6-14)9-16/h16H,4-9,14H2,1-3H3.
What are the key properties of tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)-6-(hydroxymethyl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 178199953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).