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

C13H15BrF2N2O4S — CID 137461065

IUPAC(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C13H15BrF2N2O4S/c14-9-3-1-2-8(12(9)16)6-11-10(17-23(21,22)7-15)4-5-18(11)13(19)20/h1-3,10-11,17H,4-7H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyHEUBVBDEJDWBLV-QWRGUYRKSA-N
MW413.24 g/mol
LogP2.10
Rot. Bonds5

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

(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 137461065) has the molecular formula C13H15BrF2N2O4S and a molecular weight of 413.24 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
PubChem CID137461065
Molecular FormulaC13H15BrF2N2O4S
Molecular Weight413.24 g/mol
Exact Mass411.99
IUPAC Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C13H15BrF2N2O4S/c14-9-3-1-2-8(12(9)16)6-11-10(17-23(21,22)7-15)4-5-18(11)13(19)20/h1-3,10-11,17H,4-7H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyHEUBVBDEJDWBLV-QWRGUYRKSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137460940
(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-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137461163
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid (CID 137461065) is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NS(=O)(=O)CF)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is HEUBVBDEJDWBLV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15BrF2N2O4S/c14-9-3-1-2-8(12(9)16)6-11-10(17-23(21,22)7-15)4-5-18(11)13(19)20/h1-3,10-11,17H,4-7H2,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid?
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 413.24 g/mol, XLogP of 2.10, 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-(fluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137461065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).