2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid

C18H29F3N2O5 — CID 167829172

IUPAC2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(CC)(C(=O)O)C(=O)N1CCC(C2CCCN2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N2O3.C2HF3O2/c1-3-16(4-2,15(20)21)14(19)18-10-7-12(8-11-18)13-6-5-9-17-13;3-2(4,5)1(6)7/h12-13,17H,3-11H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyPFNMKEIRJGEAEM-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.50
Rot. Bonds5

About 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid

2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167829172) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167829172
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(CC)(C(=O)O)C(=O)N1CCC(C2CCCN2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N2O3.C2HF3O2/c1-3-16(4-2,15(20)21)14(19)18-10-7-12(8-11-18)13-6-5-9-17-13;3-2(4,5)1(6)7/h12-13,17H,3-11H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyPFNMKEIRJGEAEM-UHFFFAOYSA-N
XLogP2.50
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119999728
2-methyl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119999275
1-(4-pyrrolidin-2-ylpiperidin-1-yl)hexan-1-one
CID 63259335
2-methyl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 63259596
2-ethoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999570
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259247
(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
CID 63259333
2-methoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999699
(1-ethylcyclopentyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999346
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999698
cyclopentyl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259153
(4-pyrrolidin-2-ylpiperidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477511

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid (CID 167829172) is 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid is CCC(CC)(C(=O)O)C(=O)N1CCC(C2CCCN2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PFNMKEIRJGEAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3.C2HF3O2/c1-3-16(4-2,15(20)21)14(19)18-10-7-12(8-11-18)13-6-5-9-17-13;3-2(4,5)1(6)7/h12-13,17H,3-11H2,1-2H3,(H,20,21);(H,6,7).
What are the key properties of 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid?
2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 410.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167829172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).