tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane

C26H41N3O6Si — CID 10673523

IUPACtert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane
SMILESCOC[C@@H]1CCCN1C1=C(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([N+](=O)[O-])[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H41N3O6Si/c1-18-23(17-35-36(6,7)26(2,3)4)25(29(32)33)22(19-10-12-20(13-11-19)28(30)31)15-24(18)27-14-8-9-21(27)16-34-5/h10-13,21-23,25H,8-9,14-17H2,1-7H3/t21-,22+,23-,25+/m0/s1
InChIKeyYJJQYHMNPVPJGT-ONTNHIFESA-N
MW519.72 g/mol
LogP5.75
Rot. Bonds9

About tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane

tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane (PubChem CID 10673523) has the molecular formula C26H41N3O6Si and a molecular weight of 519.72 g/mol. Its IUPAC name is tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane
PubChem CID10673523
Molecular FormulaC26H41N3O6Si
Molecular Weight519.72 g/mol
Exact Mass519.28
IUPAC Nametert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane
SMILESCOC[C@@H]1CCCN1C1=C(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([N+](=O)[O-])[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H41N3O6Si/c1-18-23(17-35-36(6,7)26(2,3)4)25(29(32)33)22(19-10-12-20(13-11-19)28(30)31)15-24(18)27-14-8-9-21(27)16-34-5/h10-13,21-23,25H,8-9,14-17H2,1-7H3/t21-,22+,23-,25+/m0/s1
InChIKeyYJJQYHMNPVPJGT-ONTNHIFESA-N
XLogP5.75
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane (CID 10673523) is tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane is COC[C@@H]1CCCN1C1=C(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([N+](=O)[O-])[C@@H](c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane?
The InChIKey is YJJQYHMNPVPJGT-ONTNHIFESA-N. The full InChI is InChI=1S/C26H41N3O6Si/c1-18-23(17-35-36(6,7)26(2,3)4)25(29(32)33)22(19-10-12-20(13-11-19)28(30)31)15-24(18)27-14-8-9-21(27)16-34-5/h10-13,21-23,25H,8-9,14-17H2,1-7H3/t21-,22+,23-,25+/m0/s1.
What are the key properties of tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane has a molecular weight of 519.72 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,5R,6R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-6-nitro-5-(4-nitrophenyl)cyclohex-2-en-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10673523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).