(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C17H18F3NO5 — CID 59485976

IUPAC(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5/c1-16(2,3)26-15(25)21-12(8-11(13(21)22)14(23)24)9-5-4-6-10(7-9)17(18,19)20/h4-7,11-12H,8H2,1-3H3,(H,23,24)/t11?,12-/m1/s1
InChIKeyDZWSJDGAZTXOHY-PIJUOVFKSA-N
MW373.33 g/mol
LogP3.61
Rot. Bonds2

About (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 59485976) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID59485976
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5/c1-16(2,3)26-15(25)21-12(8-11(13(21)22)14(23)24)9-5-4-6-10(7-9)17(18,19)20/h4-7,11-12H,8H2,1-3H3,(H,23,24)/t11?,12-/m1/s1
InChIKeyDZWSJDGAZTXOHY-PIJUOVFKSA-N
XLogP3.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
trans-1-(tert-Butoxycarbonyl)-4-(3-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid
CID 44828562
5-Oxo-2-phenyl-1-propylpyrrolidine-3-carboxylic acid
CID 53214367
rac-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 118704959
rac-(3R,4S)-1-((tert-butoxy)carbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 132371675
trans-1-(Tert-butoxycarbonyl)-4-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155906078
(2R,3R)-2-(4-fluorophenyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 139202125
tert-butyl (2R,3R)-3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylpyrrolidine-1-carboxylate
CID 177850259
1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate
CID 102258663
Trans-1-Boc-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 2762097
trans-1-Boc-4-(3-fluorophenyl)-pyrrolidine-3-carboxylic acid
CID 2762100

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 59485976) is (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)C(C(=O)O)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DZWSJDGAZTXOHY-PIJUOVFKSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-16(2,3)26-15(25)21-12(8-11(13(21)22)14(23)24)9-5-4-6-10(7-9)17(18,19)20/h4-7,11-12H,8H2,1-3H3,(H,23,24)/t11?,12-/m1/s1.
What are the key properties of (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59485976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).