tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C18H27FO2 — CID 58699736

IUPACtert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C2CC(C3C4CCC(C4)C23)C1(F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FO2/c1-9-12-8-13(15-11-6-5-10(7-11)14(12)15)18(9,19)16(20)21-17(2,3)4/h9-15H,5-8H2,1-4H3
InChIKeyHRKWZZBJWCQCKN-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58699736) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58699736
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Nametert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C2CC(C3C4CCC(C4)C23)C1(F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FO2/c1-9-12-8-13(15-11-6-5-10(7-11)14(12)15)18(9,19)16(20)21-17(2,3)4/h9-15H,5-8H2,1-4H3
InChIKeyHRKWZZBJWCQCKN-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58699736) is tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C2CC(C3C4CCC(C4)C23)C1(F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is HRKWZZBJWCQCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-9-12-8-13(15-11-6-5-10(7-11)14(12)15)18(9,19)16(20)21-17(2,3)4/h9-15H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 294.41 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58699736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).