ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate

C22H30FNO2 — CID 123964385

IUPACethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate
SMILESCCOC(=O)C1C2CC3CC(CC(C3)CC1NCc1ccc(F)cc1)C2
InChIInChI=1S/C22H30FNO2/c1-2-26-22(25)21-18-10-15-7-16(11-18)9-17(8-15)12-20(21)24-13-14-3-5-19(23)6-4-14/h3-6,15-18,20-21,24H,2,7-13H2,1H3
InChIKeyKNYNWYMIOJEWLM-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.31
Rot. Bonds5

About ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate

ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate (PubChem CID 123964385) has the molecular formula C22H30FNO2 and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate
PubChem CID123964385
Molecular FormulaC22H30FNO2
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate
SMILESCCOC(=O)C1C2CC3CC(CC(C3)CC1NCc1ccc(F)cc1)C2
InChIInChI=1S/C22H30FNO2/c1-2-26-22(25)21-18-10-15-7-16(11-18)9-17(8-15)12-20(21)24-13-14-3-5-19(23)6-4-14/h3-6,15-18,20-21,24H,2,7-13H2,1H3
InChIKeyKNYNWYMIOJEWLM-UHFFFAOYSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate (CID 123964385) is ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate is CCOC(=O)C1C2CC3CC(CC(C3)CC1NCc1ccc(F)cc1)C2.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate?
The InChIKey is KNYNWYMIOJEWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO2/c1-2-26-22(25)21-18-10-15-7-16(11-18)9-17(8-15)12-20(21)24-13-14-3-5-19(23)6-4-14/h3-6,15-18,20-21,24H,2,7-13H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate?
ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate is sourced from PubChem (CID 123964385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).