methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate

C18H20FNO2 — CID 71040960

IUPACmethyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate
SMILESCOC(=O)C1C(NCc2ccc(F)cc2)C2C3CC4C2C4C31
InChIInChI=1S/C18H20FNO2/c1-22-18(21)16-14-11-6-10-12(14)13(10)15(11)17(16)20-7-8-2-4-9(19)5-3-8/h2-5,10-17,20H,6-7H2,1H3
InChIKeyLYVAJKYNDPIQAR-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.21
Rot. Bonds4

About methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate

methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate (PubChem CID 71040960) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate
PubChem CID71040960
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Namemethyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate
SMILESCOC(=O)C1C(NCc2ccc(F)cc2)C2C3CC4C2C4C31
InChIInChI=1S/C18H20FNO2/c1-22-18(21)16-14-11-6-10-12(14)13(10)15(11)17(16)20-7-8-2-4-9(19)5-3-8/h2-5,10-17,20H,6-7H2,1H3
InChIKeyLYVAJKYNDPIQAR-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate?
The IUPAC name of methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate (CID 71040960) is methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate.
What is the SMILES notation for methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate?
The canonical SMILES for methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate is COC(=O)C1C(NCc2ccc(F)cc2)C2C3CC4C2C4C31.
What is the InChIKey of methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate?
The InChIKey is LYVAJKYNDPIQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-22-18(21)16-14-11-6-10-12(14)13(10)15(11)17(16)20-7-8-2-4-9(19)5-3-8/h2-5,10-17,20H,6-7H2,1H3.
What are the key properties of methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate?
methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate is sourced from PubChem (CID 71040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).