tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate

C13H20N2O4 — CID 170903584

IUPACtert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(c2cocn2)C1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(16)15-4-5-17-7-10(6-15)11-8-18-9-14-11/h8-10H,4-7H2,1-3H3
InChIKeyGWXKCNOFIBURFM-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate

tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate (PubChem CID 170903584) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
PubChem CID170903584
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(c2cocn2)C1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(16)15-4-5-17-7-10(6-15)11-8-18-9-14-11/h8-10H,4-7H2,1-3H3
InChIKeyGWXKCNOFIBURFM-UHFFFAOYSA-N
XLogP2.03
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,4-oxazepane-4-carboxylate
CID 171613408
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
tert-butyl (2S)-2-(6-amino-2-pyridinyl)morpholine-4-carboxylate
CID 129322939
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 3-(4-ethynyl-1,3-oxazol-5-yl)azetidine-1-carboxylate
CID 146050197
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
tert-butyl 2-(2-aminopyrimidin-4-yl)morpholine-4-carboxylate
CID 172992087
tert-butyl (2R)-2-(4-deuterio-2-pyridinyl)morpholine-4-carboxylate
CID 176629684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate (CID 170903584) is tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC(c2cocn2)C1.
What is the InChIKey of tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate?
The InChIKey is GWXKCNOFIBURFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-12(16)15-4-5-17-7-10(6-15)11-8-18-9-14-11/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate?
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 170903584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).