3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

C12H17FN2O4 — CID 119258523

IUPAC3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1CCC(C(=O)N2CCC(F)(C(=O)O)C2)CC1=O
InChIInChI=1S/C12H17FN2O4/c1-14-4-2-8(6-9(14)16)10(17)15-5-3-12(13,7-15)11(18)19/h8H,2-7H2,1H3,(H,18,19)
InChIKeyJACGOXUEGYEJFM-UHFFFAOYSA-N
MW272.28 g/mol
LogP-0.12
Rot. Bonds2

About 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258523) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258523
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1CCC(C(=O)N2CCC(F)(C(=O)O)C2)CC1=O
InChIInChI=1S/C12H17FN2O4/c1-14-4-2-8(6-9(14)16)10(17)15-5-3-12(13,7-15)11(18)19/h8H,2-7H2,1H3,(H,18,19)
InChIKeyJACGOXUEGYEJFM-UHFFFAOYSA-N
XLogP-0.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 129467783
5-Oxo-1-[2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 42652521
3-Fluoro-1-(4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 115731683
3-Fluoro-1-pentanoylpyrrolidine-3-carboxylic acid
CID 115731692
1-(2-Ethylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115731709
3-Fluoro-1-(2-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 115731710
(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119137281
2-[1-[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178001
1-(3,5-Dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258141
1-(3-Ethyl-4-methylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258347
1-[5-(Dipropylamino)-5-oxopentanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258593
1-(3,4-Dimethylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258594

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258523) is 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is CN1CCC(C(=O)N2CCC(F)(C(=O)O)C2)CC1=O.
What is the InChIKey of 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JACGOXUEGYEJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-14-4-2-8(6-9(14)16)10(17)15-5-3-12(13,7-15)11(18)19/h8H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).