methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate

C26H36N2O4Si — CID 135016704

IUPACmethyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C1(O[Si](C)(C)C(C)(C)C)CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36N2O4Si/c1-19(20-13-9-8-10-14-20)27-23-26(17-18-31-23,32-33(6,7)25(2,3)4)21-15-11-12-16-22(21)28-24(29)30-5/h8-16,19H,17-18H2,1-7H3,(H,28,29)/b27-23-/t19-,26?/m0/s1
InChIKeyFIQVYNHYTLACIP-RIMUZPCYSA-N
MW468.67 g/mol
LogP6.66
Rot. Bonds6

About methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate

methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate (PubChem CID 135016704) has the molecular formula C26H36N2O4Si and a molecular weight of 468.67 g/mol. Its IUPAC name is methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
PubChem CID135016704
Molecular FormulaC26H36N2O4Si
Molecular Weight468.67 g/mol
Exact Mass468.24
IUPAC Namemethyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C1(O[Si](C)(C)C(C)(C)C)CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36N2O4Si/c1-19(20-13-9-8-10-14-20)27-23-26(17-18-31-23,32-33(6,7)25(2,3)4)21-15-11-12-16-22(21)28-24(29)30-5/h8-16,19H,17-18H2,1-7H3,(H,28,29)/b27-23-/t19-,26?/m0/s1
InChIKeyFIQVYNHYTLACIP-RIMUZPCYSA-N
XLogP6.66
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate (CID 135016704) is methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate is COC(=O)Nc1ccccc1C1(O[Si](C)(C)C(C)(C)C)CCO/C1=N\[C@@H](C)c1ccccc1.
What is the InChIKey of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
The InChIKey is FIQVYNHYTLACIP-RIMUZPCYSA-N. The full InChI is InChI=1S/C26H36N2O4Si/c1-19(20-13-9-8-10-14-20)27-23-26(17-18-31-23,32-33(6,7)25(2,3)4)21-15-11-12-16-22(21)28-24(29)30-5/h8-16,19H,17-18H2,1-7H3,(H,28,29)/b27-23-/t19-,26?/m0/s1.
What are the key properties of methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate has a molecular weight of 468.67 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate is sourced from PubChem (CID 135016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).