2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate

C21H27F3NO3+ — CID 154720689

IUPAC2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
SMILESC=C[C@H](c1ccccc1)[C@@H](COC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1
InChIInChI=1S/C21H27F3NO3/c1-3-17(16-9-5-4-6-10-16)18(14-27-2)19(25-11-7-8-12-25)13-20(26)28-15-21(22,23)24/h3-6,9-10,17-18H,1,7-8,11-15H2,2H3/q+1/t17-,18-/m1/s1
InChIKeyRVCQGZRVYCWVTH-QZTJIDSGSA-N
MW398.45 g/mol
LogP3.96
Rot. Bonds9

About 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate

2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate (PubChem CID 154720689) has the molecular formula C21H27F3NO3+ and a molecular weight of 398.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
PubChem CID154720689
Molecular FormulaC21H27F3NO3+
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
SMILESC=C[C@H](c1ccccc1)[C@@H](COC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1
InChIInChI=1S/C21H27F3NO3/c1-3-17(16-9-5-4-6-10-16)18(14-27-2)19(25-11-7-8-12-25)13-20(26)28-15-21(22,23)24/h3-6,9-10,17-18H,1,7-8,11-15H2,2H3/q+1/t17-,18-/m1/s1
InChIKeyRVCQGZRVYCWVTH-QZTJIDSGSA-N
XLogP3.96
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
CID 154720691
8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate tetrafluoroborate
CID 164679620
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
Ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
CID 57049800
3-O-ethyl 5-O-propan-2-yl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 70607990
Diethyl 2-methyl-6-pyrrolidin-1-yl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 70608271
3-fluoropropyl (3S)-5-(3-fluoropropylimino)-3-(4-iodophenyl)-2-methyloctanoate
CID 173992661
ethyl (2S,3S,4R,5S)-3-phenyl-5-propan-2-yl-4-pyrrolidin-1-yl-2-(trifluoromethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
CID 11223606
8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate
CID 164679621
Diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 70607817
Ethyl 2-phenyl-4-pyrrolidin-1-ium-1-ylidenebut-3-enoate
CID 123630047
Ethyl 5-phenyl-3-pyrrolidin-1-ylhexanoate
CID 64526854

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate (CID 154720689) is 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate is C=C[C@H](c1ccccc1)[C@@H](COC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1.
What is the InChIKey of 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
The InChIKey is RVCQGZRVYCWVTH-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H27F3NO3/c1-3-17(16-9-5-4-6-10-16)18(14-27-2)19(25-11-7-8-12-25)13-20(26)28-15-21(22,23)24/h3-6,9-10,17-18H,1,7-8,11-15H2,2H3/q+1/t17-,18-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate has a molecular weight of 398.45 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate is sourced from PubChem (CID 154720689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).