1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate

C35H67N3O5 — CID 159660553

IUPAC1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CCC(C)C(=O)N1CCOCC1.CCC(C)N1CCCCCC1=O
InChIInChI=1S/C16H31NO2.C10H19NO.C9H17NO2/c1-9-14(2,3)13(18)19-12-10-15(4,5)17(8)16(6,7)11-12;1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-8(2)9(11)10-4-6-12-7-5-10/h12H,9-11H2,1-8H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3
InChIKeyMSTAKXHVKLVCHA-UHFFFAOYSA-N
MW609.94 g/mol
LogP6.70
Rot. Bonds7

About 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate

1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate (PubChem CID 159660553) has the molecular formula C35H67N3O5 and a molecular weight of 609.94 g/mol. Its IUPAC name is 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
PubChem CID159660553
Molecular FormulaC35H67N3O5
Molecular Weight609.94 g/mol
Exact Mass609.51
IUPAC Name1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CCC(C)C(=O)N1CCOCC1.CCC(C)N1CCCCCC1=O
InChIInChI=1S/C16H31NO2.C10H19NO.C9H17NO2/c1-9-14(2,3)13(18)19-12-10-15(4,5)17(8)16(6,7)11-12;1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-8(2)9(11)10-4-6-12-7-5-10/h12H,9-11H2,1-8H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3
InChIKeyMSTAKXHVKLVCHA-UHFFFAOYSA-N
XLogP6.70
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate (CID 159660553) is 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1.CCC(C)C(=O)N1CCOCC1.CCC(C)N1CCCCCC1=O.
What is the InChIKey of 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
The InChIKey is MSTAKXHVKLVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2.C10H19NO.C9H17NO2/c1-9-14(2,3)13(18)19-12-10-15(4,5)17(8)16(6,7)11-12;1-3-9(2)11-8-6-4-5-7-10(11)12;1-3-8(2)9(11)10-4-6-12-7-5-10/h12H,9-11H2,1-8H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3.
What are the key properties of 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate?
1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate has a molecular weight of 609.94 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylazepan-2-one;2-methyl-1-morpholin-4-ylbutan-1-one;(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159660553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).