benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate

C21H18F3NO2 — CID 146165327

IUPACbenzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)18-11-8-16(9-12-18)10-13-19-7-4-14-25(19)20(26)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,14-15H2/t19-/m0/s1
InChIKeyMZNIYZSDDZFCKG-IBGZPJMESA-N
MW373.37 g/mol
LogP4.86
Rot. Bonds2

About benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate (PubChem CID 146165327) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate
PubChem CID146165327
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namebenzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)18-11-8-16(9-12-18)10-13-19-7-4-14-25(19)20(26)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,14-15H2/t19-/m0/s1
InChIKeyMZNIYZSDDZFCKG-IBGZPJMESA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
Benzyl (3r)-3-fluoropyrrolidine-1-carboxylate
CID 15197578
Benzyl 3,3-difluoropyrrolidine-1-carboxylate
CID 15197580
Benzyl 3-(trifluoromethyl)piperidine-1-carboxylate
CID 68463266
Benzyl 4-(difluoromethyl)piperidine-1-carboxylate
CID 86732159
Benzyl 4-(trifluoromethyl)piperidine-1-carboxylate
CID 130161091
Benzyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 21587651
benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate
CID 11381767
benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11427329
benzyl N-benzyl-N-[(1R,2S)-2-fluorocyclopropyl]carbamate
CID 14919282
benzyl N-benzyl-N-[(1R,2R)-2-fluorocyclopropyl]carbamate
CID 14919283

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate (CID 146165327) is benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate?
The InChIKey is MZNIYZSDDZFCKG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F3NO2/c22-21(23,24)18-11-8-16(9-12-18)10-13-19-7-4-14-25(19)20(26)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,14-15H2/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146165327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).