tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C26H40BrFN2O4Si — CID 66670120

IUPACtert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)N(CC=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C26H40BrFN2O4Si/c1-18(31)29(22-17-19(28)12-13-20(22)27)15-10-11-21-23(34-35(8,9)26(5,6)7)14-16-30(21)24(32)33-25(2,3)4/h10-13,17,21,23H,14-16H2,1-9H3/t21-,23+/m1/s1
InChIKeyCTNABBJDRSITOZ-GGAORHGYSA-N
MW571.60 g/mol
LogP6.90
Rot. Bonds6

About tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 66670120) has the molecular formula C26H40BrFN2O4Si and a molecular weight of 571.60 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID66670120
Molecular FormulaC26H40BrFN2O4Si
Molecular Weight571.60 g/mol
Exact Mass570.19
IUPAC Nametert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(=O)N(CC=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C26H40BrFN2O4Si/c1-18(31)29(22-17-19(28)12-13-20(22)27)15-10-11-21-23(34-35(8,9)26(5,6)7)14-16-30(21)24(32)33-25(2,3)4/h10-13,17,21,23H,14-16H2,1-9H3/t21-,23+/m1/s1
InChIKeyCTNABBJDRSITOZ-GGAORHGYSA-N
XLogP6.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
CID 91080767
tert-butyl 2-[3-[acetyl-(3-bromo-2-pyridinyl)amino]prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 66809717
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 16732142
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethenyl]pyrrolidine-1-carboxylate
CID 10835514
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178119932
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54215964
tert-butyl (2R,3R)-2-(azidomethyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 129011342
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 164762600
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-cyano-2-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 146027208
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 159074162

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 66670120) is tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(=O)N(CC=C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C)c1cc(F)ccc1Br.
What is the InChIKey of tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is CTNABBJDRSITOZ-GGAORHGYSA-N. The full InChI is InChI=1S/C26H40BrFN2O4Si/c1-18(31)29(22-17-19(28)12-13-20(22)27)15-10-11-21-23(34-35(8,9)26(5,6)7)14-16-30(21)24(32)33-25(2,3)4/h10-13,17,21,23H,14-16H2,1-9H3/t21-,23+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 571.60 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66670120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).