tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate

C32H42F2N6O6Si — CID 59174608

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1COc1ccc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C32H42F2N6O6Si/c1-31(2,3)45-30(41)39-18-24(46-47(7,8)32(4,5)6)16-23(39)19-44-27-13-12-21(15-25(27)33)37-29-35-17-26(34)28(38-29)36-20-10-9-11-22(14-20)40(42)43/h9-15,17,23-24H,16,18-19H2,1-8H3,(H2,35,36,37,38)/t23-,24+/m0/s1
InChIKeyVJRIHNORQAVWGB-BJKOFHAPSA-N
MW672.81 g/mol
LogP7.93
Rot. Bonds10

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 59174608) has the molecular formula C32H42F2N6O6Si and a molecular weight of 672.81 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID59174608
Molecular FormulaC32H42F2N6O6Si
Molecular Weight672.81 g/mol
Exact Mass672.29
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1COc1ccc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C32H42F2N6O6Si/c1-31(2,3)45-30(41)39-18-24(46-47(7,8)32(4,5)6)16-23(39)19-44-27-13-12-21(15-25(27)33)37-29-35-17-26(34)28(38-29)36-20-10-9-11-22(14-20)40(42)43/h9-15,17,23-24H,16,18-19H2,1-8H3,(H2,35,36,37,38)/t23-,24+/m0/s1
InChIKeyVJRIHNORQAVWGB-BJKOFHAPSA-N
XLogP7.93
TPSA140.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 59174608) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1COc1ccc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VJRIHNORQAVWGB-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H42F2N6O6Si/c1-31(2,3)45-30(41)39-18-24(46-47(7,8)32(4,5)6)16-23(39)19-44-27-13-12-21(15-25(27)33)37-29-35-17-26(34)28(38-29)36-20-10-9-11-22(14-20)40(42)43/h9-15,17,23-24H,16,18-19H2,1-8H3,(H2,35,36,37,38)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 672.81 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-fluoro-4-[[5-fluoro-4-(3-nitroanilino)pyrimidin-2-yl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59174608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).