(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C16H19ClF3NO4 — CID 120954142

IUPAC(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(=O)c1ccccc1OCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C16H18F3NO4.ClH/c1-10(21)11-4-2-3-5-14(11)24-7-6-20-8-12(15(22)23)13(9-20)16(17,18)19;/h2-5,12-13H,6-9H2,1H3,(H,22,23);1H/t12-,13-;/m1./s1
InChIKeySLABAIJYKRFXGO-OJERSXHUSA-N
MW381.78 g/mol
LogP2.88
Rot. Bonds6

About (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954142) has the molecular formula C16H19ClF3NO4 and a molecular weight of 381.78 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954142
Molecular FormulaC16H19ClF3NO4
Molecular Weight381.78 g/mol
Exact Mass381.10
IUPAC Name(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(=O)c1ccccc1OCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C16H18F3NO4.ClH/c1-10(21)11-4-2-3-5-14(11)24-7-6-20-8-12(15(22)23)13(9-20)16(17,18)19;/h2-5,12-13H,6-9H2,1H3,(H,22,23);1H/t12-,13-;/m1./s1
InChIKeySLABAIJYKRFXGO-OJERSXHUSA-N
XLogP2.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241
1-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]ethanone
CID 7380447
2-[1-[2-(2-acetylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683751
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
1-[2-[3-(2,6-dimethylmorpholin-4-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2996173
1-[2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992912
(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950342
1-[2-[2-[(3S)-3-methylpiperazin-1-yl]ethoxy]phenyl]ethanone
CID 104976918
1-[2-[2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7380391
(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953724
1-[2-[2-(4-propylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 62204691

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954142) is (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CC(=O)c1ccccc1OCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is SLABAIJYKRFXGO-OJERSXHUSA-N. The full InChI is InChI=1S/C16H18F3NO4.ClH/c1-10(21)11-4-2-3-5-14(11)24-7-6-20-8-12(15(22)23)13(9-20)16(17,18)19;/h2-5,12-13H,6-9H2,1H3,(H,22,23);1H/t12-,13-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 381.78 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).