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

C18H19F3N2O4 — CID 125148744

IUPAC(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)N2CC[C@H](C(=O)O)C2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O4/c1-22-14(24)8-13(16(25)23-7-6-11(9-23)17(26)27)15(22)10-2-4-12(5-3-10)18(19,20)21/h2-5,11,13,15H,6-9H2,1H3,(H,26,27)/t11-,13-,15-/m0/s1
InChIKeyNIBRNANKDFBQIR-WHOFXGATSA-N
MW384.35 g/mol
LogP2.16
Rot. Bonds3

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

(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 125148744) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID125148744
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)N2CC[C@H](C(=O)O)C2)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O4/c1-22-14(24)8-13(16(25)23-7-6-11(9-23)17(26)27)15(22)10-2-4-12(5-3-10)18(19,20)21/h2-5,11,13,15H,6-9H2,1H3,(H,26,27)/t11-,13-,15-/m0/s1
InChIKeyNIBRNANKDFBQIR-WHOFXGATSA-N
XLogP2.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
(3R)-1-[(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124684500
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
CID 97457246
(5R,6R)-1-methyl-5-(piperazine-1-carbonyl)-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 124684488
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 124776857
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(4S,5S)-1-methyl-5-(4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 98881750
1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122008577
3-[methyl-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151099
1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354141

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 125148744) is (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is CN1C(=O)C[C@H](C(=O)N2CC[C@H](C(=O)O)C2)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NIBRNANKDFBQIR-WHOFXGATSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-22-14(24)8-13(16(25)23-7-6-11(9-23)17(26)27)15(22)10-2-4-12(5-3-10)18(19,20)21/h2-5,11,13,15H,6-9H2,1H3,(H,26,27)/t11-,13-,15-/m0/s1.
What are the key properties of (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 384.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).