3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid

C17H19F3N2O4 — CID 125151099

IUPAC3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O4/c1-21(8-7-14(24)25)16(26)12-9-13(23)22(2)15(12)10-3-5-11(6-4-10)17(18,19)20/h3-6,12,15H,7-9H2,1-2H3,(H,24,25)/t12-,15-/m0/s1
InChIKeyHTDFSKDORAWWLH-WFASDCNBSA-N
MW372.34 g/mol
LogP2.16
Rot. Bonds5

About 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid

3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 125151099) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID125151099
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O4/c1-21(8-7-14(24)25)16(26)12-9-13(23)22(2)15(12)10-3-5-11(6-4-10)17(18,19)20/h3-6,12,15H,7-9H2,1-2H3,(H,24,25)/t12-,15-/m0/s1
InChIKeyHTDFSKDORAWWLH-WFASDCNBSA-N
XLogP2.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid (CID 125151099) is 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HTDFSKDORAWWLH-WFASDCNBSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-21(8-7-14(24)25)16(26)12-9-13(23)22(2)15(12)10-3-5-11(6-4-10)17(18,19)20/h3-6,12,15H,7-9H2,1-2H3,(H,24,25)/t12-,15-/m0/s1.
What are the key properties of 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 372.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125151099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).