8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate

C24H31F3NO4+ — CID 164679621

IUPAC8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate
SMILESC=C[C@H](c1ccccc1)[C@@H](CCCC(=O)OC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1
InChIInChI=1S/C24H31F3NO4/c1-3-19(18-10-5-4-6-11-18)20(12-9-13-22(29)31-2)21(28-14-7-8-15-28)16-23(30)32-17-24(25,26)27/h3-6,10-11,19-20H,1,7-9,12-17H2,2H3/q+1/t19-,20-/m1/s1
InChIKeyIYCDFIRPCSEVCC-WOJBJXKFSA-N
MW454.51 g/mol
LogP4.66
Rot. Bonds11

About 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate

8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate (PubChem CID 164679621) has the molecular formula C24H31F3NO4+ and a molecular weight of 454.51 g/mol. Its IUPAC name is 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate.

Molecular Properties

Compound Name8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate
PubChem CID164679621
Molecular FormulaC24H31F3NO4+
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate
SMILESC=C[C@H](c1ccccc1)[C@@H](CCCC(=O)OC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1
InChIInChI=1S/C24H31F3NO4/c1-3-19(18-10-5-4-6-11-18)20(12-9-13-22(29)31-2)21(28-14-7-8-15-28)16-23(30)32-17-24(25,26)27/h3-6,10-11,19-20H,1,7-9,12-17H2,2H3/q+1/t19-,20-/m1/s1
InChIKeyIYCDFIRPCSEVCC-WOJBJXKFSA-N
XLogP4.66
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate?
The IUPAC name of 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate (CID 164679621) is 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate.
What is the SMILES notation for 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate?
The canonical SMILES for 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate is C=C[C@H](c1ccccc1)[C@@H](CCCC(=O)OC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1.
What is the InChIKey of 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate?
The InChIKey is IYCDFIRPCSEVCC-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H31F3NO4/c1-3-19(18-10-5-4-6-11-18)20(12-9-13-22(29)31-2)21(28-14-7-8-15-28)16-23(30)32-17-24(25,26)27/h3-6,10-11,19-20H,1,7-9,12-17H2,2H3/q+1/t19-,20-/m1/s1.
What are the key properties of 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate?
8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate has a molecular weight of 454.51 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate is sourced from PubChem (CID 164679621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).