tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate

C13H28N4O2 — CID 57428961

IUPACtert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C13H28N4O2/c1-13(2,3)19-12(18)17-10-8-15-6-4-14-5-7-16-9-11-17/h14-16H,4-11H2,1-3H3
InChIKeyTYKLOLACEHJEAB-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.01
Rot. Bonds

About tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate (PubChem CID 57428961) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
PubChem CID57428961
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Nametert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C13H28N4O2/c1-13(2,3)19-12(18)17-10-8-15-6-4-14-5-7-16-9-11-17/h14-16H,4-11H2,1-3H3
InChIKeyTYKLOLACEHJEAB-UHFFFAOYSA-N
XLogP0.01
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
CID 144843381
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
2-methyl-2-(piperazine-1-carbonyloxy)propanoic acid
CID 155064657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
The IUPAC name of tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate (CID 57428961) is tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate.
What is the SMILES notation for tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
The canonical SMILES for tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate is CC(C)(C)OC(=O)N1CCNCCNCCNCC1.
What is the InChIKey of tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
The InChIKey is TYKLOLACEHJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-13(2,3)19-12(18)17-10-8-15-6-4-14-5-7-16-9-11-17/h14-16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate?
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 0.01, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate is sourced from PubChem (CID 57428961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).