methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C13H14F3NO2 — CID 177326818

IUPACmethyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO2/c1-19-11(18)17-8-7-12(9-17,13(14,15)16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyUQFYJKNANCLUDV-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.96
Rot. Bonds1

About methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177326818) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID177326818
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO2/c1-19-11(18)17-8-7-12(9-17,13(14,15)16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyUQFYJKNANCLUDV-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
methyl 4-(1-methyl-4-phenylpiperidin-4-yl)piperazine-1-carboxylate
CID 110409495
methyl 3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 134374340
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195
ethane;methyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 144942251
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
methyl 3,3-dimethyl-5-phenyl-5-(trifluoromethyl)-1,2,4-triazole-4-carboxylate
CID 10424921
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
CID 174192662
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177326818) is methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is COC(=O)N1CCC(c2ccccc2)(C(F)(F)F)C1.
What is the InChIKey of methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is UQFYJKNANCLUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-19-11(18)17-8-7-12(9-17,13(14,15)16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177326818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).