tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate

C17H24BrFN2O4S — CID 137461598

IUPACtert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NS(C)(=O)=O)[C@H]1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H24BrFN2O4S/c1-17(2,3)25-16(22)21-8-7-14(20-26(4,23)24)15(21)10-11-5-6-13(19)12(18)9-11/h5-6,9,14-15,20H,7-8,10H2,1-4H3/t14-,15-/m1/s1
InChIKeyFJGJLUSTROLDPZ-HUUCEWRRSA-N
MW451.36 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate

tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate (PubChem CID 137461598) has the molecular formula C17H24BrFN2O4S and a molecular weight of 451.36 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate
PubChem CID137461598
Molecular FormulaC17H24BrFN2O4S
Molecular Weight451.36 g/mol
Exact Mass450.06
IUPAC Nametert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NS(C)(=O)=O)[C@H]1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H24BrFN2O4S/c1-17(2,3)25-16(22)21-8-7-14(20-26(4,23)24)15(21)10-11-5-6-13(19)12(18)9-11/h5-6,9,14-15,20H,7-8,10H2,1-4H3/t14-,15-/m1/s1
InChIKeyFJGJLUSTROLDPZ-HUUCEWRRSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 125453443
Tert-butyl 3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 137703422
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 59763380
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 69782871
tert-Butyl 4-(4-fluorophenyl)-5-(methylsulfonamido)-5,6-dihydropyridine-1(2H)-carboxylate
CID 117933012
tert-butyl ((S)-2-(3-bromo-5-fluorophenyl)-2-((S)-1,1-dimethylethylsulfinamido)ethyl)carbamate
CID 118054649
tert-butyl ((S)-2-(3-bromo-5-fluorophenyl)-2-((R)-1,1-dimethylethylsulfinamido)ethyl)carbamate
CID 131734613
tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-(tert-butylsulfinylamino)ethyl]carbamate
CID 134503988
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
N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460664
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460870

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate (CID 137461598) is tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NS(C)(=O)=O)[C@H]1Cc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate?
The InChIKey is FJGJLUSTROLDPZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24BrFN2O4S/c1-17(2,3)25-16(22)21-8-7-14(20-26(4,23)24)15(21)10-11-5-6-13(19)12(18)9-11/h5-6,9,14-15,20H,7-8,10H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate has a molecular weight of 451.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[(3-bromo-4-fluorophenyl)methyl]-3-(methanesulfonamido)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137461598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).