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

C21H20F3NO2 — CID 145453108

IUPACbenzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)[C@H]1C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-14-7-6-10-17(11-14)19-18(21(22,23)24)15(2)12-25(19)20(26)27-13-16-8-4-3-5-9-16/h3-11,18-19H,2,12-13H2,1H3/t18-,19-/m0/s1
InChIKeyCLJXRTIFKKJXGW-OALUTQOASA-N
MW375.39 g/mol
LogP5.42
Rot. Bonds3

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

benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453108) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453108
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Namebenzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)[C@H]1C(F)(F)F
InChIInChI=1S/C21H20F3NO2/c1-14-7-6-10-17(11-14)19-18(21(22,23)24)15(2)12-25(19)20(26)27-13-16-8-4-3-5-9-16/h3-11,18-19H,2,12-13H2,1H3/t18-,19-/m0/s1
InChIKeyCLJXRTIFKKJXGW-OALUTQOASA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-((3S,4S)-1-Benzyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490012
Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine-1-carboxylate
CID 44358413
US11440884, Example 73
CID 150917355
methyl N-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylcarbamate
CID 44415411
US9611232, Example 32
CID 90134544
(4S,5R)-3-ethenyl-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10999952
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4-(trifluoromethyl)benzonitrile
CID 86628751
3-Benzyl-5-phenyl-5-(2,2,2-trifluoroethyl)-1,3-oxazolidin-2-one
CID 132540292
benzyl N-benzyl-N-methylcarbamate
CID 11076031
benzyl N-benzyl-N-propylcarbamate
CID 15164396
benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11427329

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453108) is benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)[C@H]1C(F)(F)F.
What is the InChIKey of benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is CLJXRTIFKKJXGW-OALUTQOASA-N. The full InChI is InChI=1S/C21H20F3NO2/c1-14-7-6-10-17(11-14)19-18(21(22,23)24)15(2)12-25(19)20(26)27-13-16-8-4-3-5-9-16/h3-11,18-19H,2,12-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-4-methylidene-2-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 375.39 g/mol, XLogP of 5.42, 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-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).