tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol

C16H34N2O6 — CID 158513167

IUPACtert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol
SMILESC.CC(C)(C)OC(=O)N1CCOCC(O)C1.OC1CNCCOC1
InChIInChI=1S/C10H19NO4.C5H11NO2.CH4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11;7-5-3-6-1-2-8-4-5;/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1H4
InChIKeyHLHRROYYOAHWQA-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.22
Rot. Bonds

About tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol

tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol (PubChem CID 158513167) has the molecular formula C16H34N2O6 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol
PubChem CID158513167
Molecular FormulaC16H34N2O6
Molecular Weight350.46 g/mol
Exact Mass350.24
IUPAC Nametert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol
SMILESC.CC(C)(C)OC(=O)N1CCOCC(O)C1.OC1CNCCOC1
InChIInChI=1S/C10H19NO4.C5H11NO2.CH4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11;7-5-3-6-1-2-8-4-5;/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1H4
InChIKeyHLHRROYYOAHWQA-UHFFFAOYSA-N
XLogP0.22
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde
CID 158254476
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
CID 130114876
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
CID 162343768
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol?
The IUPAC name of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol (CID 158513167) is tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol.
What is the SMILES notation for tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol?
The canonical SMILES for tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol is C.CC(C)(C)OC(=O)N1CCOCC(O)C1.OC1CNCCOC1.
What is the InChIKey of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol?
The InChIKey is HLHRROYYOAHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.C5H11NO2.CH4/c1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11;7-5-3-6-1-2-8-4-5;/h8,12H,4-7H2,1-3H3;5-7H,1-4H2;1H4.
What are the key properties of tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol?
tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol has a molecular weight of 350.46 g/mol, XLogP of 0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol is sourced from PubChem (CID 158513167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).