tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate

C21H32O5 — CID 21302000

IUPACtert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O5/c1-11-12-7-8-13(9-12)15(11)16-14(17(22)25-18(16)23)10-21(5,6)19(24)26-20(2,3)4/h11-16H,7-10H2,1-6H3
InChIKeyNJGKWUXTUGPPEQ-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate

tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 21302000) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID21302000
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nametert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32O5/c1-11-12-7-8-13(9-12)15(11)16-14(17(22)25-18(16)23)10-21(5,6)19(24)26-20(2,3)4/h11-16H,7-10H2,1-6H3
InChIKeyNJGKWUXTUGPPEQ-UHFFFAOYSA-N
XLogP3.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 59893056
1-O-(1-methylcyclopentyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 89667274
1-O-(1-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 89667275
1,1,1-Trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 89667507
Methane;1,1,1-trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 161645521
Tert-butyl 2-(3,3,6-trimethyl-1-oxo-3a,4,5,6a-tetrahydrocyclopenta[c]furan-6-yl)acetate
CID 284597
Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
Ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18673267
2-Methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 18719534
Ditert-butyl 1'-ethyl-3'-methyl-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexane]-1',3'-dicarboxylate
CID 20591426
5,5',5',6-Tetramethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 20593711
CID 20593720
CID 20593720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate (CID 21302000) is tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate is CC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is NJGKWUXTUGPPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-11-12-7-8-13(9-12)15(11)16-14(17(22)25-18(16)23)10-21(5,6)19(24)26-20(2,3)4/h11-16H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate?
tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 364.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 21302000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).