tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane

C26H41ClN2O4Si — CID 11799820

IUPACtert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane
SMILESCOC[C@@H]1CCCN1C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1Cl)/C(C)=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H41ClN2O4Si/c1-20(14-16-33-34(6,7)26(2,3)4)25(28-15-10-11-22(28)19-32-5)17-21(18-29(30)31)23-12-8-9-13-24(23)27/h8-9,12-14,17,21-22H,10-11,15-16,18-19H2,1-7H3/b20-14-,25-17+/t21-,22-/m0/s1
InChIKeyPUKAPHUGXILMPA-PBWDXSFMSA-N
MW509.16 g/mol
LogP6.66
Rot. Bonds11

About tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane

tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane (PubChem CID 11799820) has the molecular formula C26H41ClN2O4Si and a molecular weight of 509.16 g/mol. Its IUPAC name is tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane
PubChem CID11799820
Molecular FormulaC26H41ClN2O4Si
Molecular Weight509.16 g/mol
Exact Mass508.25
IUPAC Nametert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane
SMILESCOC[C@@H]1CCCN1C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1Cl)/C(C)=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H41ClN2O4Si/c1-20(14-16-33-34(6,7)26(2,3)4)25(28-15-10-11-22(28)19-32-5)17-21(18-29(30)31)23-12-8-9-13-24(23)27/h8-9,12-14,17,21-22H,10-11,15-16,18-19H2,1-7H3/b20-14-,25-17+/t21-,22-/m0/s1
InChIKeyPUKAPHUGXILMPA-PBWDXSFMSA-N
XLogP6.66
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.16
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2E)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpenta-2,4-dienoxy]-dimethylsilane
CID 10969423
(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one
CID 10714625
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
(8-chloroquinolin-2-yl)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 50963476
(1-benzylpyrrolidin-2-yl)methoxy-tert-butyl-dimethylsilane
CID 44631754
(2R)-2-hydroxy-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 12714099
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
[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
CID 53386632
(2S)-1-[(Z,5R)-5,6-dimethylhept-3-en-3-yl]-2-(methoxymethyl)pyrrolidine
CID 10823923
1-(2-chloro-6-nitrophenyl)-2-(methoxymethyl)piperidine
CID 163241518
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane (CID 11799820) is tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane is COC[C@@H]1CCCN1C(=C/[C@@H](C[N+](=O)[O-])c1ccccc1Cl)/C(C)=C\CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane?
The InChIKey is PUKAPHUGXILMPA-PBWDXSFMSA-N. The full InChI is InChI=1S/C26H41ClN2O4Si/c1-20(14-16-33-34(6,7)26(2,3)4)25(28-15-10-11-22(28)19-32-5)17-21(18-29(30)31)23-12-8-9-13-24(23)27/h8-9,12-14,17,21-22H,10-11,15-16,18-19H2,1-7H3/b20-14-,25-17+/t21-,22-/m0/s1.
What are the key properties of tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane?
tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane has a molecular weight of 509.16 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2Z,4E,6R)-6-(2-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-7-nitrohepta-2,4-dienoxy]-dimethylsilane is sourced from PubChem (CID 11799820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).