1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate

C17H30N2O5 — CID 164630633

IUPAC1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCCCCN(C(=O)OC(C)(C)C)CCC(=O)N1
InChIInChI=1S/C17H30N2O5/c1-5-23-15(21)13-9-7-6-8-11-19(12-10-14(20)18-13)16(22)24-17(2,3)4/h13H,5-12H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyQQGHHLZISWNOAB-ZDUSSCGKSA-N
MW342.44 g/mol
LogP2.24
Rot. Bonds2

About 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate

1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate (PubChem CID 164630633) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate
PubChem CID164630633
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCCCCN(C(=O)OC(C)(C)C)CCC(=O)N1
InChIInChI=1S/C17H30N2O5/c1-5-23-15(21)13-9-7-6-8-11-19(12-10-14(20)18-13)16(22)24-17(2,3)4/h13H,5-12H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyQQGHHLZISWNOAB-ZDUSSCGKSA-N
XLogP2.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate (CID 164630633) is 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate is CCOC(=O)[C@@H]1CCCCCN(C(=O)OC(C)(C)C)CCC(=O)N1.
What is the InChIKey of 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate?
The InChIKey is QQGHHLZISWNOAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-5-23-15(21)13-9-7-6-8-11-19(12-10-14(20)18-13)16(22)24-17(2,3)4/h13H,5-12H2,1-4H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate?
1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-ethyl (6S)-4-oxo-1,5-diazacycloundecane-1,6-dicarboxylate is sourced from PubChem (CID 164630633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).