methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate

C15H21N3O6 — CID 23500518

IUPACmethyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
SMILESCOC(=O)C(CC(=O)CC1CCCCc2noc(=O)n21)NC(C)=O
InChIInChI=1S/C15H21N3O6/c1-9(19)16-12(14(21)23-2)8-11(20)7-10-5-3-4-6-13-17-24-15(22)18(10)13/h10,12H,3-8H2,1-2H3,(H,16,19)
InChIKeyHVVPMYUSEJCAIB-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.13
Rot. Bonds6

About methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate

methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate (PubChem CID 23500518) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
PubChem CID23500518
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Namemethyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
SMILESCOC(=O)C(CC(=O)CC1CCCCc2noc(=O)n21)NC(C)=O
InChIInChI=1S/C15H21N3O6/c1-9(19)16-12(14(21)23-2)8-11(20)7-10-5-3-4-6-13-17-24-15(22)18(10)13/h10,12H,3-8H2,1-2H3,(H,16,19)
InChIKeyHVVPMYUSEJCAIB-UHFFFAOYSA-N
XLogP0.13
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate with MolForge

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Related Compounds

methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
CID 22901421
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
CID 23500553
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 90919418
methyl 2-acetamido-3-(2-propylpiperidin-1-yl)propanoate
CID 83055490
methyl 2-acetamido-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 65474978
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate
CID 103235516
methyl 1-(2-acetamido-3-methoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11087384
methyl 2-acetamido-3-(1,2-oxazol-5-ylmethylamino)propanoate
CID 106419792

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate?
The IUPAC name of methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate (CID 23500518) is methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate.
What is the SMILES notation for methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate?
The canonical SMILES for methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate is COC(=O)C(CC(=O)CC1CCCCc2noc(=O)n21)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate?
The InChIKey is HVVPMYUSEJCAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-9(19)16-12(14(21)23-2)8-11(20)7-10-5-3-4-6-13-17-24-15(22)18(10)13/h10,12H,3-8H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate?
methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate has a molecular weight of 339.35 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate is sourced from PubChem (CID 23500518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).