(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid

C13H14BrF3N2O4S — CID 137460940

IUPAC(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C13H14BrF3N2O4S/c14-8-3-1-2-7(11(8)15)6-10-9(4-5-19(10)13(20)21)18-24(22,23)12(16)17/h1-3,9-10,12,18H,4-6H2,(H,20,21)/t9-,10-/m0/s1
InChIKeyYMCMEQWLKPOMDA-UWVGGRQHSA-N
MW431.23 g/mol
LogP2.39
Rot. Bonds5

About (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid

(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 137460940) has the molecular formula C13H14BrF3N2O4S and a molecular weight of 431.23 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
PubChem CID137460940
Molecular FormulaC13H14BrF3N2O4S
Molecular Weight431.23 g/mol
Exact Mass429.98
IUPAC Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C13H14BrF3N2O4S/c14-8-3-1-2-7(11(8)15)6-10-9(4-5-19(10)13(20)21)18-24(22,23)12(16)17/h1-3,9-10,12,18H,4-6H2,(H,20,21)/t9-,10-/m0/s1
InChIKeyYMCMEQWLKPOMDA-UWVGGRQHSA-N
XLogP2.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460636
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460663
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460952
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137461065
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461210
N-[(2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461235
N-[(2S,3S)-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461237
N-[2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461238
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
CID 137461276
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,1-difluoromethanesulfonamide
CID 137461443
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137461446

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid (CID 137460940) is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is YMCMEQWLKPOMDA-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H14BrF3N2O4S/c14-8-3-1-2-7(11(8)15)6-10-9(4-5-19(10)13(20)21)18-24(22,23)12(16)17/h1-3,9-10,12,18H,4-6H2,(H,20,21)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 431.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137460940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).