(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO3S — CID 120951344

IUPAC(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSC(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C10H14F3NO3S/c1-5(18-2)8(15)14-3-6(9(16)17)7(4-14)10(11,12)13/h5-7H,3-4H2,1-2H3,(H,16,17)/t5?,6-,7-/m1/s1
InChIKeyJHHFNWRXUPXTEX-JXBXZBNISA-N
MW285.29 g/mol
LogP1.46
Rot. Bonds3

About (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951344) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951344
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCSC(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C10H14F3NO3S/c1-5(18-2)8(15)14-3-6(9(16)17)7(4-14)10(11,12)13/h5-7H,3-4H2,1-2H3,(H,16,17)/t5?,6-,7-/m1/s1
InChIKeyJHHFNWRXUPXTEX-JXBXZBNISA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951844
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-(2-ethylhexanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950723
(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951330
(3S,4S)-1-[2-(cyclopentanecarbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951840
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951344) is (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CSC(C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JHHFNWRXUPXTEX-JXBXZBNISA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-5(18-2)8(15)14-3-6(9(16)17)7(4-14)10(11,12)13/h5-7H,3-4H2,1-2H3,(H,16,17)/t5?,6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).