benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate

C25H29FNO2+ — CID 154720691

IUPACbenzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
SMILESC=C[C@](F)(c1ccccc1)[C@@H](C)C(CC(=O)OCc1ccccc1)=[N+]1CCCC1
InChIInChI=1S/C25H29FNO2/c1-3-25(26,22-14-8-5-9-15-22)20(2)23(27-16-10-11-17-27)18-24(28)29-19-21-12-6-4-7-13-21/h3-9,12-15,20H,1,10-11,16-19H2,2H3/q+1/t20-,25+/m0/s1
InChIKeyAKRWBNVMXSWZFR-NBGIEHNGSA-N
MW394.51 g/mol
LogP5.05
Rot. Bonds8

About benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate

benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate (PubChem CID 154720691) has the molecular formula C25H29FNO2+ and a molecular weight of 394.51 g/mol. Its IUPAC name is benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate.

Molecular Properties

Compound Namebenzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
PubChem CID154720691
Molecular FormulaC25H29FNO2+
Molecular Weight394.51 g/mol
Exact Mass394.22
IUPAC Namebenzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
SMILESC=C[C@](F)(c1ccccc1)[C@@H](C)C(CC(=O)OCc1ccccc1)=[N+]1CCCC1
InChIInChI=1S/C25H29FNO2/c1-3-25(26,22-14-8-5-9-15-22)20(2)23(27-16-10-11-17-27)18-24(28)29-19-21-12-6-4-7-13-21/h3-9,12-15,20H,1,10-11,16-19H2,2H3/q+1/t20-,25+/m0/s1
InChIKeyAKRWBNVMXSWZFR-NBGIEHNGSA-N
XLogP5.05
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
The IUPAC name of benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate (CID 154720691) is benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate.
What is the SMILES notation for benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
The canonical SMILES for benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate is C=C[C@](F)(c1ccccc1)[C@@H](C)C(CC(=O)OCc1ccccc1)=[N+]1CCCC1.
What is the InChIKey of benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
The InChIKey is AKRWBNVMXSWZFR-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H29FNO2/c1-3-25(26,22-14-8-5-9-15-22)20(2)23(27-16-10-11-17-27)18-24(28)29-19-21-12-6-4-7-13-21/h3-9,12-15,20H,1,10-11,16-19H2,2H3/q+1/t20-,25+/m0/s1.
What are the key properties of benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate?
benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate has a molecular weight of 394.51 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-5-fluoro-4-methyl-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate is sourced from PubChem (CID 154720691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).