tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate

C14H30N4O2 — CID 15187102

IUPACtert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C14H30N4O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18/h15-17H,4-12H2,1-3H3
InChIKeyCSKOCUPUEKOSOU-UHFFFAOYSA-N
MW286.42 g/mol
LogP-0.59
Rot. Bonds2

About tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate

tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate (PubChem CID 15187102) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
PubChem CID15187102
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Nametert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C14H30N4O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18/h15-17H,4-12H2,1-3H3
InChIKeyCSKOCUPUEKOSOU-UHFFFAOYSA-N
XLogP-0.59
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
The IUPAC name of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate (CID 15187102) is tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate is CC(C)(C)OC(=O)CN1CCNCCNCCNCC1.
What is the InChIKey of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
The InChIKey is CSKOCUPUEKOSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18/h15-17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate?
tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate has a molecular weight of 286.42 g/mol, XLogP of -0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate is sourced from PubChem (CID 15187102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).