methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H34N2O5Si — CID 42612330

IUPACmethyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1C/C=C/[N+](=O)[O-]
InChIInChI=1S/C27H34N2O5Si/c1-27(2,3)35(24-13-7-5-8-14-24,25-15-9-6-10-16-25)34-21-22-17-18-23(12-11-19-29(31)32)28(20-22)26(30)33-4/h5-11,13-19,22-23H,12,20-21H2,1-4H3/b19-11+/t22-,23-/m1/s1
InChIKeyCXRJSAJIIGUYTC-OTEUQYBSSA-N
MW494.66 g/mol
LogP4.37
Rot. Bonds8

About methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 42612330) has the molecular formula C27H34N2O5Si and a molecular weight of 494.66 g/mol. Its IUPAC name is methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID42612330
Molecular FormulaC27H34N2O5Si
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Namemethyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1C/C=C/[N+](=O)[O-]
InChIInChI=1S/C27H34N2O5Si/c1-27(2,3)35(24-13-7-5-8-14-24,25-15-9-6-10-16-25)34-21-22-17-18-23(12-11-19-29(31)32)28(20-22)26(30)33-4/h5-11,13-19,22-23H,12,20-21H2,1-4H3/b19-11+/t22-,23-/m1/s1
InChIKeyCXRJSAJIIGUYTC-OTEUQYBSSA-N
XLogP4.37
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 42612330) is methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1C/C=C/[N+](=O)[O-].
What is the InChIKey of methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CXRJSAJIIGUYTC-OTEUQYBSSA-N. The full InChI is InChI=1S/C27H34N2O5Si/c1-27(2,3)35(24-13-7-5-8-14-24,25-15-9-6-10-16-25)34-21-22-17-18-23(12-11-19-29(31)32)28(20-22)26(30)33-4/h5-11,13-19,22-23H,12,20-21H2,1-4H3/b19-11+/t22-,23-/m1/s1.
What are the key properties of methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 494.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 42612330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).