(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid

C8H13F3N2O4S — CID 114085518

IUPAC(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)NCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c1-5-2-13(3-6(5)7(14)15)18(16,17)12-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H,14,15)/t5-,6-/m1/s1
InChIKeyCVFQDSLCMPIDFU-PHDIDXHHSA-N
MW290.26 g/mol
LogP0.04
Rot. Bonds4

About (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 114085518) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
PubChem CID114085518
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)NCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C8H13F3N2O4S/c1-5-2-13(3-6(5)7(14)15)18(16,17)12-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H,14,15)/t5-,6-/m1/s1
InChIKeyCVFQDSLCMPIDFU-PHDIDXHHSA-N
XLogP0.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-(Diethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709072
1-[Butyl(methyl)sulfamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709431
1-(Difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721398
4-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63722096
(3S,4S)-4-methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 105578858
(3S,4S)-1-(difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 105578872
3-Propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 106982852
1-(Propan-2-ylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 113636802
4-Methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 113636803
2-Methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 113636869
Methyl 1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylate
CID 113637504

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid (CID 114085518) is (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)NCC(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CVFQDSLCMPIDFU-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H13F3N2O4S/c1-5-2-13(3-6(5)7(14)15)18(16,17)12-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H,14,15)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 290.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).