tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C31H41F3N2O6Si — CID 67089139

IUPACtert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H41F3N2O6Si/c1-29(2,3)42-27(38)35-25(26(37)36-24(19-40-28(36)39)21-12-10-9-11-13-21)23(18-41-43(7,8)30(4,5)6)20-14-16-22(17-15-20)31(32,33)34/h9-17,23-25H,18-19H2,1-8H3,(H,35,38)/t23-,24+,25-/m0/s1
InChIKeyBIPNUMKPPNYSJB-GVAUOCQISA-N
MW622.76 g/mol
LogP7.42
Rot. Bonds8

About tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 67089139) has the molecular formula C31H41F3N2O6Si and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
PubChem CID67089139
Molecular FormulaC31H41F3N2O6Si
Molecular Weight622.76 g/mol
Exact Mass622.27
IUPAC Nametert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H41F3N2O6Si/c1-29(2,3)42-27(38)35-25(26(37)36-24(19-40-28(36)39)21-12-10-9-11-13-21)23(18-41-43(7,8)30(4,5)6)20-14-16-22(17-15-20)31(32,33)34/h9-17,23-25H,18-19H2,1-8H3,(H,35,38)/t23-,24+,25-/m0/s1
InChIKeyBIPNUMKPPNYSJB-GVAUOCQISA-N
XLogP7.42
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 67089139) is tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The InChIKey is BIPNUMKPPNYSJB-GVAUOCQISA-N. The full InChI is InChI=1S/C31H41F3N2O6Si/c1-29(2,3)42-27(38)35-25(26(37)36-24(19-40-28(36)39)21-12-10-9-11-13-21)23(18-41-43(7,8)30(4,5)6)20-14-16-22(17-15-20)31(32,33)34/h9-17,23-25H,18-19H2,1-8H3,(H,35,38)/t23-,24+,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 67089139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).