3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate

C22H39NO4 — CID 175218837

IUPAC3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate
SMILESCCOC(=O)C1CCCCCCCC(C(=O)OC(C)(C)C)/C=N\CCCC1
InChIInChI=1S/C22H39NO4/c1-5-26-20(24)18-13-9-7-6-8-10-15-19(17-23-16-12-11-14-18)21(25)27-22(2,3)4/h17-19H,5-16H2,1-4H3/b23-17-
InChIKeyFOLKOAQSTZAMNU-QJOMJCCJSA-N
MW381.56 g/mol
LogP5.11
Rot. Bonds3

About 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate

3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate (PubChem CID 175218837) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate
PubChem CID175218837
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate
SMILESCCOC(=O)C1CCCCCCCC(C(=O)OC(C)(C)C)/C=N\CCCC1
InChIInChI=1S/C22H39NO4/c1-5-26-20(24)18-13-9-7-6-8-10-15-19(17-23-16-12-11-14-18)21(25)27-22(2,3)4/h17-19H,5-16H2,1-4H3/b23-17-
InChIKeyFOLKOAQSTZAMNU-QJOMJCCJSA-N
XLogP5.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate (CID 175218837) is 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate is CCOC(=O)C1CCCCCCCC(C(=O)OC(C)(C)C)/C=N\CCCC1.
What is the InChIKey of 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate?
The InChIKey is FOLKOAQSTZAMNU-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H39NO4/c1-5-26-20(24)18-13-9-7-6-8-10-15-19(17-23-16-12-11-14-18)21(25)27-22(2,3)4/h17-19H,5-16H2,1-4H3/b23-17-.
What are the key properties of 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate?
3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 11-O-ethyl 1-azacyclopentadecene-3,11-dicarboxylate is sourced from PubChem (CID 175218837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).