benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C20H18F3NO2 — CID 145453101

IUPACbenzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C20H18F3NO2/c1-14-12-24(19(25)26-13-15-8-4-2-5-9-15)18(17(14)20(21,22)23)16-10-6-3-7-11-16/h2-11,17-18H,1,12-13H2/t17-,18-/m0/s1
InChIKeyZLAXWNDJKMRZQJ-ROUUACIJSA-N
MW361.36 g/mol
LogP5.11
Rot. Bonds3

About benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453101) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453101
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Namebenzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C20H18F3NO2/c1-14-12-24(19(25)26-13-15-8-4-2-5-9-15)18(17(14)20(21,22)23)16-10-6-3-7-11-16/h2-11,17-18H,1,12-13H2/t17-,18-/m0/s1
InChIKeyZLAXWNDJKMRZQJ-ROUUACIJSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.11
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,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453101) is benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZLAXWNDJKMRZQJ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-14-12-24(19(25)26-13-15-8-4-2-5-9-15)18(17(14)20(21,22)23)16-10-6-3-7-11-16/h2-11,17-18H,1,12-13H2/t17-,18-/m0/s1.
What are the key properties of benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-4-methylidene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).