tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate

C13H25NO5 — CID 3922219

IUPACtert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C13H25NO5/c1-13(2,3)19-12(15)14-4-6-16-8-10-18-11-9-17-7-5-14/h4-11H2,1-3H3
InChIKeyJPHHDPORPWBMHC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.29
Rot. Bonds

About tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate

tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (PubChem CID 3922219) has the molecular formula C13H25NO5 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
PubChem CID3922219
Molecular FormulaC13H25NO5
Molecular Weight275.35 g/mol
Exact Mass275.17
IUPAC Nametert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C13H25NO5/c1-13(2,3)19-12(15)14-4-6-16-8-10-18-11-9-17-7-5-14/h4-11H2,1-3H3
InChIKeyJPHHDPORPWBMHC-UHFFFAOYSA-N
XLogP1.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The IUPAC name of tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (CID 3922219) is tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.
What is the SMILES notation for tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The canonical SMILES for tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is CC(C)(C)OC(=O)N1CCOCCOCCOCC1.
What is the InChIKey of tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The InChIKey is JPHHDPORPWBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-13(2,3)19-12(15)14-4-6-16-8-10-18-11-9-17-7-5-14/h4-11H2,1-3H3.
What are the key properties of tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is sourced from PubChem (CID 3922219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).