trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate

C14H19NO9 — CID 658901

IUPACtrimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
SMILESCOC(=O)C1ON2OC(C(=O)OC)C(C(=O)OC)C2C1CC(C)=O
InChIInChI=1S/C14H19NO9/c1-6(16)5-7-9-8(12(17)20-2)11(14(19)22-4)24-15(9)23-10(7)13(18)21-3/h7-11H,5H2,1-4H3
InChIKeyXATPKCCIWFOQKQ-UHFFFAOYSA-N
MW345.30 g/mol
LogP-0.98
Rot. Bonds5

About trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate

trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate (PubChem CID 658901) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
PubChem CID658901
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Nametrimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
SMILESCOC(=O)C1ON2OC(C(=O)OC)C(C(=O)OC)C2C1CC(C)=O
InChIInChI=1S/C14H19NO9/c1-6(16)5-7-9-8(12(17)20-2)11(14(19)22-4)24-15(9)23-10(7)13(18)21-3/h7-11H,5H2,1-4H3
InChIKeyXATPKCCIWFOQKQ-UHFFFAOYSA-N
XLogP-0.98
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
CID 124718858
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452
dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 10590396
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
CID 10691592
CID 10691592
trimethyl (2S,3aR,4S,5R)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
CID 98420271
methyl 2-ethyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 15724251
methyl (2S,3S,3aR)-2-acetyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15349318
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98524027
dimethyl 2-iodo-1,3-dioxolane-4,5-dicarboxylate
CID 130308368
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
3a-O,5-O-diethyl 2-O-methyl (2R,3aS,4R,5S)-4-(2-oxopropyl)-2,3,4,5-tetrahydro-[1,2]oxazolo[2,3-b][1,2]oxazole-2,3a,5-tricarboxylate
CID 7376344

Frequently Asked Questions

What is the IUPAC name of trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
The IUPAC name of trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate (CID 658901) is trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
The canonical SMILES for trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate is COC(=O)C1ON2OC(C(=O)OC)C(C(=O)OC)C2C1CC(C)=O.
What is the InChIKey of trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
The InChIKey is XATPKCCIWFOQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO9/c1-6(16)5-7-9-8(12(17)20-2)11(14(19)22-4)24-15(9)23-10(7)13(18)21-3/h7-11H,5H2,1-4H3.
What are the key properties of trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate?
trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate has a molecular weight of 345.30 g/mol, XLogP of -0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 3-(2-oxopropyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate is sourced from PubChem (CID 658901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).