(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3NO3S — CID 120951276

IUPAC(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCSCc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H18F3NO3S/c1-2-24-9-10-3-5-11(6-4-10)14(21)20-7-12(15(22)23)13(8-20)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyLCHFZJONGFEKSB-CHWSQXEVSA-N
MW361.39 g/mol
LogP3.27
Rot. Bonds5

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

(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951276) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951276
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCSCc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H18F3NO3S/c1-2-24-9-10-3-5-11(6-4-10)14(21)20-7-12(15(22)23)13(8-20)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyLCHFZJONGFEKSB-CHWSQXEVSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[4-(methylsulfonylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950235
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
(3S,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950842
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951522
(3S,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950427
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951276) is (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCSCc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LCHFZJONGFEKSB-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c1-2-24-9-10-3-5-11(6-4-10)14(21)20-7-12(15(22)23)13(8-20)16(17,18)19/h3-6,12-13H,2,7-9H2,1H3,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).