tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C28H32BrFN2O5 — CID 178180648

IUPACtert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@H](Cc2ccc(F)c(Br)c2)C(=O)N2C(=O)OCC2Cc2ccccc2)C1
InChIInChI=1S/C28H32BrFN2O5/c1-28(2,3)37-26(34)31-12-11-20(16-31)22(14-19-9-10-24(30)23(29)15-19)25(33)32-21(17-36-27(32)35)13-18-7-5-4-6-8-18/h4-10,15,20-22H,11-14,16-17H2,1-3H3/t20-,21?,22-/m0/s1
InChIKeyAWNTYEAIRJGSFV-NHNZYLEHSA-N
MW575.48 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178180648) has the molecular formula C28H32BrFN2O5 and a molecular weight of 575.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
PubChem CID178180648
Molecular FormulaC28H32BrFN2O5
Molecular Weight575.48 g/mol
Exact Mass574.15
IUPAC Nametert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@H](Cc2ccc(F)c(Br)c2)C(=O)N2C(=O)OCC2Cc2ccccc2)C1
InChIInChI=1S/C28H32BrFN2O5/c1-28(2,3)37-26(34)31-12-11-20(16-31)22(14-19-9-10-24(30)23(29)15-19)25(33)32-21(17-36-27(32)35)13-18-7-5-4-6-8-18/h4-10,15,20-22H,11-14,16-17H2,1-3H3/t20-,21?,22-/m0/s1
InChIKeyAWNTYEAIRJGSFV-NHNZYLEHSA-N
XLogP5.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(2-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178180647
tert-butyl (3S)-3-[(2R)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176826601
tert-butyl 3-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-methyl-N-[5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)pentyl]carbamate;toluene
CID 176684765
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
tert-butyl 2-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-methyl-3-oxopropyl]piperidine-1-carboxylate
CID 102582673
tert-butyl 2-[(1S)-2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-(4-chlorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 66845409
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]pyrrolidine-1,3-dicarboxylate
CID 90130610
tert-butyl 2-[4-[(2R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]acetate
CID 156801488
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(4-chlorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 66845535
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 178180648) is tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([C@H](Cc2ccc(F)c(Br)c2)C(=O)N2C(=O)OCC2Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AWNTYEAIRJGSFV-NHNZYLEHSA-N. The full InChI is InChI=1S/C28H32BrFN2O5/c1-28(2,3)37-26(34)31-12-11-20(16-31)22(14-19-9-10-24(30)23(29)15-19)25(33)32-21(17-36-27(32)35)13-18-7-5-4-6-8-18/h4-10,15,20-22H,11-14,16-17H2,1-3H3/t20-,21?,22-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 575.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-(3-bromo-4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178180648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).