tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C17H25FO2 — CID 21053480

IUPACtert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H25FO2/c1-16(2,3)20-15(19)17(18)8-11-7-12(17)14-10-5-4-9(6-10)13(11)14/h9-14H,4-8H2,1-3H3
InChIKeyOYCXJAIRKXMUHF-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.74
Rot. Bonds1

About tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 21053480) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID21053480
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Nametert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H25FO2/c1-16(2,3)20-15(19)17(18)8-11-7-12(17)14-10-5-4-9(6-10)13(11)14/h9-14H,4-8H2,1-3H3
InChIKeyOYCXJAIRKXMUHF-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 21053480) is tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(C)(C)OC(=O)C1(F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is OYCXJAIRKXMUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2/c1-16(2,3)20-15(19)17(18)8-11-7-12(17)14-10-5-4-9(6-10)13(11)14/h9-14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 280.38 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 21053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).