(2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid

C14H22FNO4 — CID 70570925

IUPAC(2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)C(CF)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H22FNO4/c1-14(2,3)12(18)9(8-15)7-11(17)16-6-4-5-10(16)13(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)/t9?,10-/m0/s1
InChIKeyGQTYERUFDPSNJY-AXDSSHIGSA-N
MW287.33 g/mol
LogP1.65
Rot. Bonds5

About (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70570925) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70570925
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name(2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)C(CF)CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H22FNO4/c1-14(2,3)12(18)9(8-15)7-11(17)16-6-4-5-10(16)13(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)/t9?,10-/m0/s1
InChIKeyGQTYERUFDPSNJY-AXDSSHIGSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid (CID 70570925) is (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)C(=O)C(CF)CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GQTYERUFDPSNJY-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-14(2,3)12(18)9(8-15)7-11(17)16-6-4-5-10(16)13(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(fluoromethyl)-5,5-dimethyl-4-oxohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70570925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).