tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate

C12H21NO3 — CID 105484696

IUPACtert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)CC12CC2
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-9(8-14)6-12(13)4-5-12/h9,14H,4-8H2,1-3H3
InChIKeyLNLQSURZVQCGGJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate

tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate (PubChem CID 105484696) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
PubChem CID105484696
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)CC12CC2
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-9(8-14)6-12(13)4-5-12/h9,14H,4-8H2,1-3H3
InChIKeyLNLQSURZVQCGGJ-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
The IUPAC name of tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate (CID 105484696) is tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate is CC(C)(C)OC(=O)N1CC(CO)CC12CC2.
What is the InChIKey of tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
The InChIKey is LNLQSURZVQCGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-9(8-14)6-12(13)4-5-12/h9,14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 105484696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).