1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate

C13H24N2O4 — CID 72734269

IUPAC1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3
InChIKeyDUSZWLYPHNEPCC-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.15
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate (PubChem CID 72734269) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate
PubChem CID72734269
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3
InChIKeyDUSZWLYPHNEPCC-UHFFFAOYSA-N
XLogP1.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.15
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 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate (CID 72734269) is 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCCN1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate?
The InChIKey is DUSZWLYPHNEPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.15, 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 3-O-ethyl 1,4-diazepane-1,3-dicarboxylate is sourced from PubChem (CID 72734269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).