methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate

C18H22FNO2 — CID 58339517

IUPACmethyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C3CC32)[C@H]1NCc1ccc(F)cc1
InChIInChI=1S/C18H22FNO2/c1-22-18(21)16-12-6-7-13(15-8-14(12)15)17(16)20-9-10-2-4-11(19)5-3-10/h2-5,12-17,20H,6-9H2,1H3/t12?,13?,14?,15?,16-,17+/m0/s1
InChIKeyPBIARPUUURKMOF-PZMISXAISA-N
MW303.38 g/mol
LogP2.75
Rot. Bonds4

About methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate

methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate (PubChem CID 58339517) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
PubChem CID58339517
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Namemethyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(C3CC32)[C@H]1NCc1ccc(F)cc1
InChIInChI=1S/C18H22FNO2/c1-22-18(21)16-12-6-7-13(15-8-14(12)15)17(16)20-9-10-2-4-11(19)5-3-10/h2-5,12-17,20H,6-9H2,1H3/t12?,13?,14?,15?,16-,17+/m0/s1
InChIKeyPBIARPUUURKMOF-PZMISXAISA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The IUPAC name of methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate (CID 58339517) is methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate.
What is the SMILES notation for methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The canonical SMILES for methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate is COC(=O)[C@H]1C2CCC(C3CC32)[C@H]1NCc1ccc(F)cc1.
What is the InChIKey of methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The InChIKey is PBIARPUUURKMOF-PZMISXAISA-N. The full InChI is InChI=1S/C18H22FNO2/c1-22-18(21)16-12-6-7-13(15-8-14(12)15)17(16)20-9-10-2-4-11(19)5-3-10/h2-5,12-17,20H,6-9H2,1H3/t12?,13?,14?,15?,16-,17+/m0/s1.
What are the key properties of methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7R)-7-[(4-fluorophenyl)methylamino]tricyclo[3.2.2.02,4]nonane-6-carboxylate is sourced from PubChem (CID 58339517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).