(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H17ClF3NO4 — CID 120949156

IUPAC(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C15H16F3NO4.ClH/c1-2-23-12-6-4-3-5-9(12)13(20)19-7-10(14(21)22)11(8-19)15(16,17)18;/h3-6,10-11H,2,7-8H2,1H3,(H,21,22);1H/t10-,11-;/m1./s1
InChIKeyVRZVEHUKQMLVAM-NDXYWBNTSA-N
MW367.75 g/mol
LogP2.84
Rot. Bonds4

About (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949156) has the molecular formula C15H17ClF3NO4 and a molecular weight of 367.75 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949156
Molecular FormulaC15H17ClF3NO4
Molecular Weight367.75 g/mol
Exact Mass367.08
IUPAC Name(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C15H16F3NO4.ClH/c1-2-23-12-6-4-3-5-9(12)13(20)19-7-10(14(21)22)11(8-19)15(16,17)18;/h3-6,10-11H,2,7-8H2,1H3,(H,21,22);1H/t10-,11-;/m1./s1
InChIKeyVRZVEHUKQMLVAM-NDXYWBNTSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950342
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethoxyphenyl)methanone
CID 103576058
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(2-ethoxyphenyl)-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701893
(3S,4S)-1-(2,3-dihydro-1H-indene-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949200
(2-ethoxyphenyl)-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methanone
CID 53034644
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949156) is (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CCOc1ccccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is VRZVEHUKQMLVAM-NDXYWBNTSA-N. The full InChI is InChI=1S/C15H16F3NO4.ClH/c1-2-23-12-6-4-3-5-9(12)13(20)19-7-10(14(21)22)11(8-19)15(16,17)18;/h3-6,10-11H,2,7-8H2,1H3,(H,21,22);1H/t10-,11-;/m1./s1.
What are the key properties of (3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 367.75 g/mol, XLogP of 2.84, 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-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120949156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).