benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate

C26H22F3NO2 — CID 145453079

IUPACbenzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)[C@H]1c1c(F)cc(F)cc1F
InChIInChI=1S/C26H22F3NO2/c1-16-7-6-10-19(11-16)25-23(24-21(28)12-20(27)13-22(24)29)17(2)14-30(25)26(31)32-15-18-8-4-3-5-9-18/h3-13,23,25H,2,14-15H2,1H3/t23-,25+/m1/s1
InChIKeyDXZFNOSLIMWUKP-NOZRDPDXSA-N
MW437.46 g/mol
LogP6.45
Rot. Bonds4

About benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate

benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 145453079) has the molecular formula C26H22F3NO2 and a molecular weight of 437.46 g/mol. Its IUPAC name is benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate
PubChem CID145453079
Molecular FormulaC26H22F3NO2
Molecular Weight437.46 g/mol
Exact Mass437.16
IUPAC Namebenzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)[C@H]1c1c(F)cc(F)cc1F
InChIInChI=1S/C26H22F3NO2/c1-16-7-6-10-19(11-16)25-23(24-21(28)12-20(27)13-22(24)29)17(2)14-30(25)26(31)32-15-18-8-4-3-5-9-18/h3-13,23,25H,2,14-15H2,1H3/t23-,25+/m1/s1
InChIKeyDXZFNOSLIMWUKP-NOZRDPDXSA-N
XLogP6.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate (CID 145453079) is benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)[C@H]1c1c(F)cc(F)cc1F.
What is the InChIKey of benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is DXZFNOSLIMWUKP-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H22F3NO2/c1-16-7-6-10-19(11-16)25-23(24-21(28)12-20(27)13-22(24)29)17(2)14-30(25)26(31)32-15-18-8-4-3-5-9-18/h3-13,23,25H,2,14-15H2,1H3/t23-,25+/m1/s1.
What are the key properties of benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-4-methylidene-2-(3-methylphenyl)-3-(2,4,6-trifluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).