benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate

C16H23NO5 — CID 3090877

IUPACbenzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOCCOCCOCC1
InChIInChI=1S/C16H23NO5/c18-16(22-14-15-4-2-1-3-5-15)17-6-8-19-10-12-21-13-11-20-9-7-17/h1-5H,6-14H2
InChIKeyHYKMCERFDCVNBH-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.69
Rot. Bonds2

About benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate

benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (PubChem CID 3090877) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.

Molecular Properties

Compound Namebenzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
PubChem CID3090877
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebenzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOCCOCCOCC1
InChIInChI=1S/C16H23NO5/c18-16(22-14-15-4-2-1-3-5-15)17-6-8-19-10-12-21-13-11-20-9-7-17/h1-5H,6-14H2
InChIKeyHYKMCERFDCVNBH-UHFFFAOYSA-N
XLogP1.69
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The IUPAC name of benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate (CID 3090877) is benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate.
What is the SMILES notation for benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The canonical SMILES for benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is O=C(OCc1ccccc1)N1CCOCCOCCOCC1.
What is the InChIKey of benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
The InChIKey is HYKMCERFDCVNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c18-16(22-14-15-4-2-1-3-5-15)17-6-8-19-10-12-21-13-11-20-9-7-17/h1-5H,6-14H2.
What are the key properties of benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate?
benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate is sourced from PubChem (CID 3090877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).