tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate

C26H38O4 — CID 139934554

IUPACtert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC1C2CCC(C2)C1C12CC3CC(CC(C(=O)OC(C)(C)C)(C3)C1)C2
InChIInChI=1S/C26H38O4/c1-15(2)22(27)29-21-19-7-6-18(9-19)20(21)25-10-16-8-17(11-25)13-26(12-16,14-25)23(28)30-24(3,4)5/h16-21H,1,6-14H2,2-5H3
InChIKeyWAXOHHHBDNIPHY-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate

tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate (PubChem CID 139934554) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate
PubChem CID139934554
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Nametert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC1C2CCC(C2)C1C12CC3CC(CC(C(=O)OC(C)(C)C)(C3)C1)C2
InChIInChI=1S/C26H38O4/c1-15(2)22(27)29-21-19-7-6-18(9-19)20(21)25-10-16-8-17(11-25)13-26(12-16,14-25)23(28)30-24(3,4)5/h16-21H,1,6-14H2,2-5H3
InChIKeyWAXOHHHBDNIPHY-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139934544
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915879
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
2-adamantyl 2-methylprop-2-enoate
CID 12039948
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 90854868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate (CID 139934554) is tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate is C=C(C)C(=O)OC1C2CCC(C2)C1C12CC3CC(CC(C(=O)OC(C)(C)C)(C3)C1)C2.
What is the InChIKey of tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate?
The InChIKey is WAXOHHHBDNIPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-15(2)22(27)29-21-19-7-6-18(9-19)20(21)25-10-16-8-17(11-25)13-26(12-16,14-25)23(28)30-24(3,4)5/h16-21H,1,6-14H2,2-5H3.
What are the key properties of tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate?
tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxylate is sourced from PubChem (CID 139934554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).