(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O4 — CID 120950342

IUPAC(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)CCOc1ccccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H21F3N2O4/c1-21(2)7-8-26-14-6-4-3-5-11(14)15(23)22-9-12(16(24)25)13(10-22)17(18,19)20/h3-6,12-13H,7-10H2,1-2H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyUREVLWVUBJEHLN-CHWSQXEVSA-N
MW374.36 g/mol
LogP1.96
Rot. Bonds6

About (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950342) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950342
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)CCOc1ccccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H21F3N2O4/c1-21(2)7-8-26-14-6-4-3-5-11(14)15(23)22-9-12(16(24)25)13(10-22)17(18,19)20/h3-6,12-13H,7-10H2,1-2H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyUREVLWVUBJEHLN-CHWSQXEVSA-N
XLogP1.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
[2-[2-(dimethylamino)ethoxy]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489592
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
2-[[4-[2-[2-(dimethylamino)ethoxy]benzoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120607008
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 124688335
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950342) is (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN(C)CCOc1ccccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UREVLWVUBJEHLN-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-21(2)7-8-26-14-6-4-3-5-11(14)15(23)22-9-12(16(24)25)13(10-22)17(18,19)20/h3-6,12-13H,7-10H2,1-2H3,(H,24,25)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 1.96, 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-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).