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

C14H19F3N2O4 — CID 122118625

IUPAC5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C14H19F3N2O4/c1-8-2-10(13(22)23)6-18(4-8)12(21)9-3-11(20)19(5-9)7-14(15,16)17/h8-10H,2-7H2,1H3,(H,22,23)
InChIKeyNMGDDYQHSQFVRD-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.97
Rot. Bonds3

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

5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122118625) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID122118625
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C14H19F3N2O4/c1-8-2-10(13(22)23)6-18(4-8)12(21)9-3-11(20)19(5-9)7-14(15,16)17/h8-10H,2-7H2,1H3,(H,22,23)
InChIKeyNMGDDYQHSQFVRD-UHFFFAOYSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124698826
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66083143
4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 119403234
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 62897940
(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124698086
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 120747956
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55604569
(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808600
(4S)-4-[(2R)-2-tert-butylmorpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129358208
(4R)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94878389
(4S)-4-[(3S)-3-(methoxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96534782
3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700202

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 122118625) is 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1.
What is the InChIKey of 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is NMGDDYQHSQFVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-8-2-10(13(22)23)6-18(4-8)12(21)9-3-11(20)19(5-9)7-14(15,16)17/h8-10H,2-7H2,1H3,(H,22,23).
What are the key properties of 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).