tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate

C11H19NO4 — CID 122547457

IUPACtert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC(=O)C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-4-6-15-8-9(13)7-12/h4-8H2,1-3H3
InChIKeyWRJYWYVSLZLYON-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.21
Rot. Bonds

About tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate

tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate (PubChem CID 122547457) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
PubChem CID122547457
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC(=O)C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-4-6-15-8-9(13)7-12/h4-8H2,1-3H3
InChIKeyWRJYWYVSLZLYON-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
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tert-butyl azacyclopentadecane-1-carboxylate
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tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
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tert-butyl pyrrolidine-1-carboxylate;oxan-4-amine
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tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate (CID 122547457) is tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate is CC(C)(C)OC(=O)N1CCCOCC(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate?
The InChIKey is WRJYWYVSLZLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-5-4-6-15-8-9(13)7-12/h4-8H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate?
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate is sourced from PubChem (CID 122547457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).