(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H17F3N2O2S — CID 126819014

IUPAC(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCSCC(C)C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O2S/c1-6(5-19-2)10(18)16-3-7(9(15)17)8(4-16)11(12,13)14/h6-8H,3-5H2,1-2H3,(H2,15,17)/t6?,7-,8-/m0/s1
InChIKeyABTXGDHYUBBIBE-ALKRTJFJSA-N
MW298.33 g/mol
LogP1.11
Rot. Bonds4

About (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 126819014) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID126819014
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCSCC(C)C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O2S/c1-6(5-19-2)10(18)16-3-7(9(15)17)8(4-16)11(12,13)14/h6-8H,3-5H2,1-2H3,(H2,15,17)/t6?,7-,8-/m0/s1
InChIKeyABTXGDHYUBBIBE-ALKRTJFJSA-N
XLogP1.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
(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
2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 129324124
(3S,4S)-1-[2,2-difluoro-2-(1-hydroxycyclobutyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 154796950
(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120951158
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118
(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963638
tert-butyl (3S,4S)-1-(2-cyclopropylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 122134630
(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963602
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 106668494

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 126819014) is (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CSCC(C)C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ABTXGDHYUBBIBE-ALKRTJFJSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-6(5-19-2)10(18)16-3-7(9(15)17)8(4-16)11(12,13)14/h6-8H,3-5H2,1-2H3,(H2,15,17)/t6?,7-,8-/m0/s1.
What are the key properties of (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126819014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).