tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate

C22H40N2O9 — CID 159511906

IUPACtert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
SMILESCC(=O)OC1COCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCOCC(O)C1
InChIInChI=1S/C12H21NO5.C10H19NO4/c1-9(14)17-10-7-13(5-6-16-8-10)11(15)18-12(2,3)4;1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h10H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyMASAGSNRWVVCEQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP1.80
Rot. Bonds1

About tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate

tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate (PubChem CID 159511906) has the molecular formula C22H40N2O9 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
PubChem CID159511906
Molecular FormulaC22H40N2O9
Molecular Weight476.57 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
SMILESCC(=O)OC1COCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCOCC(O)C1
InChIInChI=1S/C12H21NO5.C10H19NO4/c1-9(14)17-10-7-13(5-6-16-8-10)11(15)18-12(2,3)4;1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h10H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3
InChIKeyMASAGSNRWVVCEQ-UHFFFAOYSA-N
XLogP1.80
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;methane;1,4-oxazepan-6-ol
CID 158513167
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-acetyloxyazepane-1-carboxylate
CID 162415739
tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate;deuterioethane;methane;1,4-oxazepan-6-ol;2,2,2-trifluoroacetaldehyde
CID 158254476
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate
CID 102557287
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
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-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate (CID 159511906) is tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate is CC(=O)OC1COCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCOCC(O)C1.
What is the InChIKey of tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate?
The InChIKey is MASAGSNRWVVCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5.C10H19NO4/c1-9(14)17-10-7-13(5-6-16-8-10)11(15)18-12(2,3)4;1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h10H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate?
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 159511906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).