methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate

C18H24FNO2 — CID 58000256

IUPACmethyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)C1C2CCCC(CC2)C1NCc1ccc(F)cc1
InChIInChI=1S/C18H24FNO2/c1-22-18(21)16-13-3-2-4-14(8-7-13)17(16)20-11-12-5-9-15(19)10-6-12/h5-6,9-10,13-14,16-17,20H,2-4,7-8,11H2,1H3
InChIKeyQKRWZZWGLFWGOW-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.28
Rot. Bonds4

About methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate

methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 58000256) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate
PubChem CID58000256
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Namemethyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)C1C2CCCC(CC2)C1NCc1ccc(F)cc1
InChIInChI=1S/C18H24FNO2/c1-22-18(21)16-13-3-2-4-14(8-7-13)17(16)20-11-12-5-9-15(19)10-6-12/h5-6,9-10,13-14,16-17,20H,2-4,7-8,11H2,1H3
InChIKeyQKRWZZWGLFWGOW-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate (CID 58000256) is methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate is COC(=O)C1C2CCCC(CC2)C1NCc1ccc(F)cc1.
What is the InChIKey of methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is QKRWZZWGLFWGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-22-18(21)16-13-3-2-4-14(8-7-13)17(16)20-11-12-5-9-15(19)10-6-12/h5-6,9-10,13-14,16-17,20H,2-4,7-8,11H2,1H3.
What are the key properties of methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate?
methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-fluorophenyl)methylamino]bicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 58000256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).