tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate

C12H23NO3 — CID 159190237

IUPACtert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
SMILESCCC1CCN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C12H23NO3/c1-5-10-6-7-13(8-9-15-10)11(14)16-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyXRWLSHGFIOJGAP-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate

tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate (PubChem CID 159190237) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
PubChem CID159190237
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
SMILESCCC1CCN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C12H23NO3/c1-5-10-6-7-13(8-9-15-10)11(14)16-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyXRWLSHGFIOJGAP-UHFFFAOYSA-N
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 123628570
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
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CID 160517937
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 2-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]morpholine-4-carboxylate
CID 126823150
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242518
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl 4-[[(2R)-oxiran-2-yl]methoxymethyl]piperidine-1-carboxylate
CID 97179772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate (CID 159190237) is tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate is CCC1CCN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate?
The InChIKey is XRWLSHGFIOJGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-10-6-7-13(8-9-15-10)11(14)16-12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate?
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 159190237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).