(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H23F3N2O3 — CID 120953898

IUPAC(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC1CCCCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H23F3N2O3/c1-2-10-5-3-4-6-20(10)13(21)9-19-7-11(14(22)23)12(8-19)15(16,17)18/h10-12H,2-9H2,1H3,(H,22,23)/t10?,11-,12-/m1/s1
InChIKeyNLFHAAHWDJJLHU-PQDIPPBSSA-N
MW336.35 g/mol
LogP1.97
Rot. Bonds4

About (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953898) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953898
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Name(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC1CCCCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H23F3N2O3/c1-2-10-5-3-4-6-20(10)13(21)9-19-7-11(14(22)23)12(8-19)15(16,17)18/h10-12H,2-9H2,1H3,(H,22,23)/t10?,11-,12-/m1/s1
InChIKeyNLFHAAHWDJJLHU-PQDIPPBSSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953860
2-(3,5-dimethylpiperazin-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 63872741
1-(2-ethylpiperidin-1-yl)-2-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114681192
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 55028926
2-(4-acetylpiperazin-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 108996084
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone;hydrochloride
CID 119933610
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylpiperidin-1-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 103657075
2-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 43213005
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone;hydrochloride
CID 119917745
(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953850

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953898) is (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC1CCCCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NLFHAAHWDJJLHU-PQDIPPBSSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-2-10-5-3-4-6-20(10)13(21)9-19-7-11(14(22)23)12(8-19)15(16,17)18/h10-12H,2-9H2,1H3,(H,22,23)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).