oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate

C21H35NO6 — CID 88553753

IUPACoxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate
SMILESCCC(CC(C)(CC(C)N1CCCCCC1=O)C(=O)OCC1CO1)OC(C)=O
InChIInChI=1S/C21H35NO6/c1-5-17(28-16(3)23)12-21(4,20(25)27-14-18-13-26-18)11-15(2)22-10-8-6-7-9-19(22)24/h15,17-18H,5-14H2,1-4H3
InChIKeyXWAYBRIFDLTGGU-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.85
Rot. Bonds10

About oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate

oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate (PubChem CID 88553753) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate
PubChem CID88553753
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Nameoxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate
SMILESCCC(CC(C)(CC(C)N1CCCCCC1=O)C(=O)OCC1CO1)OC(C)=O
InChIInChI=1S/C21H35NO6/c1-5-17(28-16(3)23)12-21(4,20(25)27-14-18-13-26-18)11-15(2)22-10-8-6-7-9-19(22)24/h15,17-18H,5-14H2,1-4H3
InChIKeyXWAYBRIFDLTGGU-UHFFFAOYSA-N
XLogP2.85
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(2-oxopyrrolidin-1-yl)pentanoate
CID 20710380
2,2-dimethylpropyl (3S)-3-(2-oxopiperidin-1-yl)butanoate
CID 99802681
2,2-dimethylpropyl 3-(2-oxopiperidin-1-yl)butanoate
CID 102564061
1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160906262
4-ethyl-N,2,4-trimethyl-2-[2-(2-oxoazepan-1-yl)propyl]-N'-(2,4,4-trimethylpentan-2-yl)pentanediamide
CID 129255103
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
1-(2-oxopyrrolidin-1-yl)pentan-3-yl acetate
CID 159544369
1-butan-2-ylazepan-2-one;1-butan-2-yl-2-methylidenepyrrolidine;1-butan-2-ylpiperidin-2-one
CID 158398209
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate
CID 158116933
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
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

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate?
The IUPAC name of oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate (CID 88553753) is oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate?
The canonical SMILES for oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate is CCC(CC(C)(CC(C)N1CCCCCC1=O)C(=O)OCC1CO1)OC(C)=O.
What is the InChIKey of oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate?
The InChIKey is XWAYBRIFDLTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6/c1-5-17(28-16(3)23)12-21(4,20(25)27-14-18-13-26-18)11-15(2)22-10-8-6-7-9-19(22)24/h15,17-18H,5-14H2,1-4H3.
What are the key properties of oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate?
oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate has a molecular weight of 397.51 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-acetyloxy-2-methyl-2-[2-(2-oxoazepan-1-yl)propyl]hexanoate is sourced from PubChem (CID 88553753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).