[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane

C25H36N2O5Si — CID 140800838

IUPAC[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](COc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C25H36N2O5Si/c1-25(2,3)33(4,5)31-19-22-17-26(15-20-11-7-6-8-12-20)16-21(32-22)18-30-24-14-10-9-13-23(24)27(28)29/h6-14,21-22H,15-19H2,1-5H3/t21-,22-/m0/s1
InChIKeyYMNBTGDQKPCKAG-VXKWHMMOSA-N
MW472.66 g/mol
LogP5.26
Rot. Bonds9

About [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 140800838) has the molecular formula C25H36N2O5Si and a molecular weight of 472.66 g/mol. Its IUPAC name is [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID140800838
Molecular FormulaC25H36N2O5Si
Molecular Weight472.66 g/mol
Exact Mass472.24
IUPAC Name[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](COc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C25H36N2O5Si/c1-25(2,3)33(4,5)31-19-22-17-26(15-20-11-7-6-8-12-20)16-21(32-22)18-30-24-14-10-9-13-23(24)27(28)29/h6-14,21-22H,15-19H2,1-5H3/t21-,22-/m0/s1
InChIKeyYMNBTGDQKPCKAG-VXKWHMMOSA-N
XLogP5.26
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 140800838) is [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](COc2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is YMNBTGDQKPCKAG-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H36N2O5Si/c1-25(2,3)33(4,5)31-19-22-17-26(15-20-11-7-6-8-12-20)16-21(32-22)18-30-24-14-10-9-13-23(24)27(28)29/h6-14,21-22H,15-19H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 472.66 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140800838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).