3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide

C25H43NO8 — CID 89374528

IUPAC3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1C2CCC(C2)C1[NH+]([O-])O
InChIInChI=1S/C25H43NO8/c1-9-24(7,20(29)33-18-16-11-10-15(12-16)17(18)26(31)32)14-25(8,13-23(5,6)19(27)28)21(30)34-22(2,3)4/h15-18,26,31H,9-14H2,1-8H3,(H,27,28)
InChIKeyOJHNBVHFYDNDBC-UHFFFAOYSA-N
MW485.62 g/mol
LogP3.12
Rot. Bonds10

About 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide

3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide (PubChem CID 89374528) has the molecular formula C25H43NO8 and a molecular weight of 485.62 g/mol. Its IUPAC name is 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide.

Molecular Properties

Compound Name3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide
PubChem CID89374528
Molecular FormulaC25H43NO8
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Name3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1C2CCC(C2)C1[NH+]([O-])O
InChIInChI=1S/C25H43NO8/c1-9-24(7,20(29)33-18-16-11-10-15(12-16)17(18)26(31)32)14-25(8,13-23(5,6)19(27)28)21(30)34-22(2,3)4/h15-18,26,31H,9-14H2,1-8H3,(H,27,28)
InChIKeyOJHNBVHFYDNDBC-UHFFFAOYSA-N
XLogP3.12
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide with MolForge

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Related Compounds

1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 157075945
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylic acid
CID 118067410

Frequently Asked Questions

What is the IUPAC name of 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide?
The IUPAC name of 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide (CID 89374528) is 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide.
What is the SMILES notation for 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide?
The canonical SMILES for 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1C2CCC(C2)C1[NH+]([O-])O.
What is the InChIKey of 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide?
The InChIKey is OJHNBVHFYDNDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO8/c1-9-24(7,20(29)33-18-16-11-10-15(12-16)17(18)26(31)32)14-25(8,13-23(5,6)19(27)28)21(30)34-22(2,3)4/h15-18,26,31H,9-14H2,1-8H3,(H,27,28).
What are the key properties of 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide?
3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide has a molecular weight of 485.62 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide is sourced from PubChem (CID 89374528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).