tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate

C15H26N2O4 — CID 67034527

IUPACtert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(N2CCCCC2=O)C1
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-8-9-20-11-12(10-16)17-7-5-4-6-13(17)18/h12H,4-11H2,1-3H3
InChIKeyWJHMLLVZAOECOQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate

tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate (PubChem CID 67034527) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate
PubChem CID67034527
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nametert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(N2CCCCC2=O)C1
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-8-9-20-11-12(10-16)17-7-5-4-6-13(17)18/h12H,4-11H2,1-3H3
InChIKeyWJHMLLVZAOECOQ-UHFFFAOYSA-N
XLogP1.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate (CID 67034527) is tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC(N2CCCCC2=O)C1.
What is the InChIKey of tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate?
The InChIKey is WJHMLLVZAOECOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-8-9-20-11-12(10-16)17-7-5-4-6-13(17)18/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate?
tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-oxopiperidin-1-yl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 67034527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).