ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate

C18H34N2O6 — CID 5151455

IUPACditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCN(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C18H34N2O6/c1-17(2,3)25-15(21)19-7-11-23-13-9-20(10-14-24-12-8-19)16(22)26-18(4,5)6/h7-14H2,1-6H3
InChIKeyLFNJOJYPUMXJCJ-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.51
Rot. Bonds

About ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate

ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate (PubChem CID 5151455) has the molecular formula C18H34N2O6 and a molecular weight of 374.48 g/mol. Its IUPAC name is ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
PubChem CID5151455
Molecular FormulaC18H34N2O6
Molecular Weight374.48 g/mol
Exact Mass374.24
IUPAC Nameditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCCN(C(=O)OC(C)(C)C)CCOCC1
InChIInChI=1S/C18H34N2O6/c1-17(2,3)25-15(21)19-7-11-23-13-9-20(10-14-24-12-8-19)16(22)26-18(4,5)6/h7-14H2,1-6H3
InChIKeyLFNJOJYPUMXJCJ-UHFFFAOYSA-N
XLogP2.51
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
The IUPAC name of ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate (CID 5151455) is ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
The canonical SMILES for ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate is CC(C)(C)OC(=O)N1CCOCCN(C(=O)OC(C)(C)C)CCOCC1.
What is the InChIKey of ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
The InChIKey is LFNJOJYPUMXJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O6/c1-17(2,3)25-15(21)19-7-11-23-13-9-20(10-14-24-12-8-19)16(22)26-18(4,5)6/h7-14H2,1-6H3.
What are the key properties of ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate?
ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate is sourced from PubChem (CID 5151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).