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

C24H31BF7NO4 — CID 164679620

IUPAC8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate tetrafluoroborate
SMILESC=C[C@H](c1ccccc1)[C@@H](CCCC(=O)OC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1.F[B-](F)(F)F
InChIInChI=1S/C24H31F3NO4.BF4/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;2-1(3,4)5/h3-6,10-11,19-20H,1,7-9,12-17H2,2H3;/q+1;-1/t19-,20-;/m1./s1
InChIKeyBQVJUWLNHPGJQC-GZJHNZOKSA-N
MW541.31 g/mol
LogP5.96
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 tetrafluoroborate

8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate tetrafluoroborate (PubChem CID 164679620) has the molecular formula C24H31BF7NO4 and a molecular weight of 541.31 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 tetrafluoroborate.

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 tetrafluoroborate
PubChem CID164679620
Molecular FormulaC24H31BF7NO4
Molecular Weight541.31 g/mol
Exact Mass541.22
IUPAC Name8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate tetrafluoroborate
SMILESC=C[C@H](c1ccccc1)[C@@H](CCCC(=O)OC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1.F[B-](F)(F)F
InChIInChI=1S/C24H31F3NO4.BF4/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;2-1(3,4)5/h3-6,10-11,19-20H,1,7-9,12-17H2,2H3;/q+1;-1/t19-,20-;/m1./s1
InChIKeyBQVJUWLNHPGJQC-GZJHNZOKSA-N
XLogP5.96
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.31
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 tetrafluoroborate?
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 tetrafluoroborate (CID 164679620) is 8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate tetrafluoroborate.
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 tetrafluoroborate?
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 tetrafluoroborate is C=C[C@H](c1ccccc1)[C@@H](CCCC(=O)OC)C(CC(=O)OCC(F)(F)F)=[N+]1CCCC1.F[B-](F)(F)F.
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 tetrafluoroborate?
The InChIKey is BQVJUWLNHPGJQC-GZJHNZOKSA-N. The full InChI is InChI=1S/C24H31F3NO4.BF4/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;2-1(3,4)5/h3-6,10-11,19-20H,1,7-9,12-17H2,2H3;/q+1;-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 tetrafluoroborate?
8-O-methyl 1-O-(2,2,2-trifluoroethyl) (4R)-4-[(1S)-1-phenylprop-2-enyl]-3-pyrrolidin-1-ium-1-ylideneoctanedioate tetrafluoroborate has a molecular weight of 541.31 g/mol, XLogP of 5.96, 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 tetrafluoroborate is sourced from PubChem (CID 164679620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).