tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate

C52H102F6O7 — CID 159147271

IUPACtert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)C1CC2CCC1C2.CC(C)C.CC(C)C.CC(C)C.O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.O=C1CC2(CO1)CC1CCC2C1
InChIInChI=1S/C12H14F6O3.C12H20O2.C10H14O2.3C4H10.6CH4/c13-11(14,15)10(20,12(16,17)18)5-21-9(19)8-4-6-1-2-7(8)3-6;1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;3*1-4(2)3;;;;;;/h6-8,20H,1-5H2;8-10H,4-7H2,1-3H3;7-8H,1-6H2;3*4H,1-3H3;6*1H4
InChIKeyKIVMKXUTXXTCTN-UHFFFAOYSA-N
MW953.37 g/mol
LogP16.13
Rot. Bonds4

About tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159147271) has the molecular formula C52H102F6O7 and a molecular weight of 953.37 g/mol. Its IUPAC name is tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159147271
Molecular FormulaC52H102F6O7
Molecular Weight953.37 g/mol
Exact Mass952.75
IUPAC Nametert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)C1CC2CCC1C2.CC(C)C.CC(C)C.CC(C)C.O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.O=C1CC2(CO1)CC1CCC2C1
InChIInChI=1S/C12H14F6O3.C12H20O2.C10H14O2.3C4H10.6CH4/c13-11(14,15)10(20,12(16,17)18)5-21-9(19)8-4-6-1-2-7(8)3-6;1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;3*1-4(2)3;;;;;;/h6-8,20H,1-5H2;8-10H,4-7H2,1-3H3;7-8H,1-6H2;3*4H,1-3H3;6*1H4
InChIKeyKIVMKXUTXXTCTN-UHFFFAOYSA-N
XLogP16.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.37
LogP ≤ 516.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 159147271) is tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate is C.C.C.C.C.C.CC(C)(C)OC(=O)C1CC2CCC1C2.CC(C)C.CC(C)C.CC(C)C.O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.O=C1CC2(CO1)CC1CCC2C1.
What is the InChIKey of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KIVMKXUTXXTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O3.C12H20O2.C10H14O2.3C4H10.6CH4/c13-11(14,15)10(20,12(16,17)18)5-21-9(19)8-4-6-1-2-7(8)3-6;1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;3*1-4(2)3;;;;;;/h6-8,20H,1-5H2;8-10H,4-7H2,1-3H3;7-8H,1-6H2;3*4H,1-3H3;6*1H4.
What are the key properties of tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 953.37 g/mol, XLogP of 16.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;methane;tris(2-methylpropane);spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159147271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).