methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate

C17H22FNO2 — CID 58339529

IUPACmethyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@@H]1NCc1ccc(F)cc1
InChIInChI=1S/C17H22FNO2/c1-21-17(20)15-12-4-6-13(7-5-12)16(15)19-10-11-2-8-14(18)9-3-11/h2-3,8-9,12-13,15-16,19H,4-7,10H2,1H3/t12?,13?,15-,16+/m1/s1
InChIKeyIVJKUYCMNABWDB-GMEATFMZSA-N
MW291.37 g/mol
LogP2.89
Rot. Bonds4

About methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 58339529) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID58339529
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namemethyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@@H]1NCc1ccc(F)cc1
InChIInChI=1S/C17H22FNO2/c1-21-17(20)15-12-4-6-13(7-5-12)16(15)19-10-11-2-8-14(18)9-3-11/h2-3,8-9,12-13,15-16,19H,4-7,10H2,1H3/t12?,13?,15-,16+/m1/s1
InChIKeyIVJKUYCMNABWDB-GMEATFMZSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate (CID 58339529) is methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@@H]1NCc1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IVJKUYCMNABWDB-GMEATFMZSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-21-17(20)15-12-4-6-13(7-5-12)16(15)19-10-11-2-8-14(18)9-3-11/h2-3,8-9,12-13,15-16,19H,4-7,10H2,1H3/t12?,13?,15-,16+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 58339529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).