tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate

C12H25N3O2 — CID 126502774

IUPACtert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(CN)CC1
InChIInChI=1S/C12H25N3O2/c1-11(2,3)17-10(16)15-6-4-12(8-13,9-14)5-7-15/h4-9,13-14H2,1-3H3
InChIKeyYBJRFWSTLNNCEG-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.92
Rot. Bonds2

About tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate

tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate (PubChem CID 126502774) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
PubChem CID126502774
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nametert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(CN)CC1
InChIInChI=1S/C12H25N3O2/c1-11(2,3)17-10(16)15-6-4-12(8-13,9-14)5-7-15/h4-9,13-14H2,1-3H3
InChIKeyYBJRFWSTLNNCEG-UHFFFAOYSA-N
XLogP0.92
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
tert-butyl 4-(aminomethyl)-4-(cyclobutylmethyl)piperidine-1-carboxylate
CID 86276705
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate (CID 126502774) is tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)(CN)CC1.
What is the InChIKey of tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate?
The InChIKey is YBJRFWSTLNNCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-11(2,3)17-10(16)15-6-4-12(8-13,9-14)5-7-15/h4-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate?
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 126502774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).