(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H19F3N2O3S — CID 120913802

IUPAC(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C11H19F3N2O3S/c1-10(2,3)6-20(18,19)16-4-7(9(15)17)8(5-16)11(12,13)14/h7-8H,4-6H2,1-3H3,(H2,15,17)/t7-,8-/m1/s1
InChIKeyNBFIRRWHWUJBIO-HTQZYQBOSA-N
MW316.35 g/mol
LogP0.96
Rot. Bonds3

About (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120913802) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120913802
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C11H19F3N2O3S/c1-10(2,3)6-20(18,19)16-4-7(9(15)17)8(5-16)11(12,13)14/h7-8H,4-6H2,1-3H3,(H2,15,17)/t7-,8-/m1/s1
InChIKeyNBFIRRWHWUJBIO-HTQZYQBOSA-N
XLogP0.96
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 164633683
1-(2,2,2-Trifluoroethylsulfonyl)pyrrolidine-3-carboxamide
CID 175836971
N-(3-sulfamoylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708620
N-(2-sulfamoylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708943
N-ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 103306790
N-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 103307806
N-cyclopropylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 103308296
N-[2-(methylsulfamoyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106336601
N-[2-(ethylsulfamoyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106336982
N-[2-(dimethylsulfamoyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106337218
N-propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 113800883
(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120913801

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120913802) is (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)(C)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is NBFIRRWHWUJBIO-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-10(2,3)6-20(18,19)16-4-7(9(15)17)8(5-16)11(12,13)14/h7-8H,4-6H2,1-3H3,(H2,15,17)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 316.35 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-dimethylpropylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120913802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).