(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid

C13H20F2N2O4 — CID 70573101

IUPAC(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCNC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)F
InChIInChI=1S/C13H20F2N2O4/c1-2-5-16-12(19)8(11(14)15)7-10(18)17-6-3-4-9(17)13(20)21/h8-9,11H,2-7H2,1H3,(H,16,19)(H,20,21)/t8?,9-/m0/s1
InChIKeyUPJJYRDMBLJENN-GKAPJAKFSA-N
MW306.31 g/mol
LogP0.86
Rot. Bonds7

About (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70573101) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70573101
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCNC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)F
InChIInChI=1S/C13H20F2N2O4/c1-2-5-16-12(19)8(11(14)15)7-10(18)17-6-3-4-9(17)13(20)21/h8-9,11H,2-7H2,1H3,(H,16,19)(H,20,21)/t8?,9-/m0/s1
InChIKeyUPJJYRDMBLJENN-GKAPJAKFSA-N
XLogP0.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid (CID 70573101) is (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid is CCCNC(=O)C(CC(=O)N1CCC[C@H]1C(=O)O)C(F)F.
What is the InChIKey of (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UPJJYRDMBLJENN-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-2-5-16-12(19)8(11(14)15)7-10(18)17-6-3-4-9(17)13(20)21/h8-9,11H,2-7H2,1H3,(H,16,19)(H,20,21)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70573101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).