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

C13H17F3N2O4 — CID 124698086

IUPAC(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C13H17F3N2O4/c1-12(11(21)22)2-3-17(6-12)10(20)8-4-9(19)18(5-8)7-13(14,15)16/h8H,2-7H2,1H3,(H,21,22)/t8-,12+/m1/s1
InChIKeyYKEMDUFCMRANCV-PELKAZGASA-N
MW322.28 g/mol
LogP0.72
Rot. Bonds3

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

(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124698086) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124698086
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C13H17F3N2O4/c1-12(11(21)22)2-3-17(6-12)10(20)8-4-9(19)18(5-8)7-13(14,15)16/h8H,2-7H2,1H3,(H,21,22)/t8-,12+/m1/s1
InChIKeyYKEMDUFCMRANCV-PELKAZGASA-N
XLogP0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 124698086) is (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1.
What is the InChIKey of (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YKEMDUFCMRANCV-PELKAZGASA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-12(11(21)22)2-3-17(6-12)10(20)8-4-9(19)18(5-8)7-13(14,15)16/h8H,2-7H2,1H3,(H,21,22)/t8-,12+/m1/s1.
What are the key properties of (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).