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

C19H26BrFN2O6S — CID 177365305

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@@H](NS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrFN2O6S/c1-18(2,3)29-17(25)23-11-13(22-30(5,26)27)10-19(23,16(24)28-4)9-12-6-7-15(21)14(20)8-12/h6-8,13,22H,9-11H2,1-5H3/t13-,19+/m1/s1
InChIKeyKZFUFAJGVZEPRB-YJYMSZOUSA-N
MW509.39 g/mol
LogP2.60
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate (PubChem CID 177365305) has the molecular formula C19H26BrFN2O6S and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate
PubChem CID177365305
Molecular FormulaC19H26BrFN2O6S
Molecular Weight509.39 g/mol
Exact Mass508.07
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@@H](NS(C)(=O)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrFN2O6S/c1-18(2,3)29-17(25)23-11-13(22-30(5,26)27)10-19(23,16(24)28-4)9-12-6-7-15(21)14(20)8-12/h6-8,13,22H,9-11H2,1-5H3/t13-,19+/m1/s1
InChIKeyKZFUFAJGVZEPRB-YJYMSZOUSA-N
XLogP2.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 177365282
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 162677631
N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
CID 87021342
1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 177365257
cis-(1R,3S)-1-[(4-bromo-3-fluorophenyl)methyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
CID 172613315
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
methyl (1R,4R)-1-[[4-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-4-(methanesulfonamido)cyclopent-2-ene-1-carboxylate
CID 177365332
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate (CID 177365305) is 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@@H](NS(C)(=O)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KZFUFAJGVZEPRB-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H26BrFN2O6S/c1-18(2,3)29-17(25)23-11-13(22-30(5,26)27)10-19(23,16(24)28-4)9-12-6-7-15(21)14(20)8-12/h6-8,13,22H,9-11H2,1-5H3/t13-,19+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate has a molecular weight of 509.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-2-[(3-bromo-4-fluorophenyl)methyl]-4-(methanesulfonamido)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).