tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate

C13H24N2O3 — CID 131231295

IUPACtert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCN1CC(CO)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(17)15-8-13(9-15)5-10(7-16)6-14(13)4/h10,16H,5-9H2,1-4H3
InChIKeyAHACRNPJDINPQJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.92
Rot. Bonds1

About tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 131231295) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate
PubChem CID131231295
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCN1CC(CO)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(17)15-8-13(9-15)5-10(7-16)6-14(13)4/h10,16H,5-9H2,1-4H3
InChIKeyAHACRNPJDINPQJ-UHFFFAOYSA-N
XLogP0.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
ditert-butyl (7R,8S)-7,8-dihydroxy-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 178194780
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 2-methoxy-8-azadispiro[3.1.36.14]decane-8-carboxylate
CID 167742184
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90183766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate (CID 131231295) is tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate is CN1CC(CO)CC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is AHACRNPJDINPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,3)18-11(17)15-8-13(9-15)5-10(7-16)6-14(13)4/h10,16H,5-9H2,1-4H3.
What are the key properties of tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(hydroxymethyl)-5-methyl-2,5-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 131231295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).