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

C17H22FNO2 — CID 66673609

IUPACmethyl (2S,3R)-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+/m0/s1
InChIKeyIVJKUYCMNABWDB-FPCDFSMTSA-N
MW291.37 g/mol
LogP2.89
Rot. Bonds4

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

methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 66673609) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID66673609
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namemethyl (2S,3R)-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+/m0/s1
InChIKeyIVJKUYCMNABWDB-FPCDFSMTSA-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

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

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Related Compounds

ethyl (1S,2R,3S,4R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 66658077
methyl 7-[(4-fluorophenyl)methylamino]-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate
CID 66665415
methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate
CID 71040960
methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 67683763
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 69086292
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
ethyl 5-[(4-fluorophenyl)methylamino]tricyclo[5.3.1.13,9]dodecane-4-carboxylate
CID 123964385
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
trans-(1R,2R)-1-N,2-N-bis[(4-fluorophenyl)methyl]cyclohexane-1,2-diamine
CID 18660068
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate (CID 66673609) is methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-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 (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IVJKUYCMNABWDB-FPCDFSMTSA-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+/m0/s1.
What are the key properties of methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3R)-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 (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 66673609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).