tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C21H22F4N2O2 — CID 138979841

IUPACtert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccnc(F)c2)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F4N2O2/c1-20(2,3)29-19(28)27-16(13-4-6-15(7-5-13)21(23,24)25)8-9-17(27)14-10-11-26-18(22)12-14/h4-7,10-12,16-17H,8-9H2,1-3H3/t16-,17+/m0/s1
InChIKeyUTXPJCDCQMCMBJ-DLBZAZTESA-N
MW410.41 g/mol
LogP6.05
Rot. Bonds2

About tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 138979841) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID138979841
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Nametert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccnc(F)c2)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F4N2O2/c1-20(2,3)29-19(28)27-16(13-4-6-15(7-5-13)21(23,24)25)8-9-17(27)14-10-11-26-18(22)12-14/h4-7,10-12,16-17H,8-9H2,1-3H3/t16-,17+/m0/s1
InChIKeyUTXPJCDCQMCMBJ-DLBZAZTESA-N
XLogP6.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl (2S,5R)-2-(3,4-difluorophenyl)-5-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 138716386
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
tert-butyl (8S)-6-fluoro-8-hydroxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 172564330
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 138979841) is tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccnc(F)c2)CC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is UTXPJCDCQMCMBJ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-20(2,3)29-19(28)27-16(13-4-6-15(7-5-13)21(23,24)25)8-9-17(27)14-10-11-26-18(22)12-14/h4-7,10-12,16-17H,8-9H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138979841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).