(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene

C40H52N4O6Si — CID 157491828

IUPAC(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene
SMILESCOCN(CO[Si](C)(C)C)Cc1ccccc1.Cc1ccc(/C=C/[N+](=O)[O-])cc1.Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O2.C13H23NO2Si.C9H9NO2/c1-14-7-9-16(10-8-14)17-12-19(13-18(17)20(21)22)11-15-5-3-2-4-6-15;1-15-11-14(12-16-17(2,3)4)10-13-8-6-5-7-9-13;1-8-2-4-9(5-3-8)6-7-10(11)12/h2-10,17-18H,11-13H2,1H3;5-9H,10-12H2,1-4H3;2-7H,1H3/b;;7-6+/t17-,18+;;/m0../s1
InChIKeyBXJFDUWRZYBHKM-LPRNHIHJSA-N
MW712.96 g/mol
LogP8.38
Rot. Bonds13

About (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene

(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene (PubChem CID 157491828) has the molecular formula C40H52N4O6Si and a molecular weight of 712.96 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene
PubChem CID157491828
Molecular FormulaC40H52N4O6Si
Molecular Weight712.96 g/mol
Exact Mass712.37
IUPAC Name(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene
SMILESCOCN(CO[Si](C)(C)C)Cc1ccccc1.Cc1ccc(/C=C/[N+](=O)[O-])cc1.Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O2.C13H23NO2Si.C9H9NO2/c1-14-7-9-16(10-8-14)17-12-19(13-18(17)20(21)22)11-15-5-3-2-4-6-15;1-15-11-14(12-16-17(2,3)4)10-13-8-6-5-7-9-13;1-8-2-4-9(5-3-8)6-7-10(11)12/h2-10,17-18H,11-13H2,1H3;5-9H,10-12H2,1-4H3;2-7H,1H3/b;;7-6+/t17-,18+;;/m0../s1
InChIKeyBXJFDUWRZYBHKM-LPRNHIHJSA-N
XLogP8.38
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.96
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene?
The IUPAC name of (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene (CID 157491828) is (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene is COCN(CO[Si](C)(C)C)Cc1ccccc1.Cc1ccc(/C=C/[N+](=O)[O-])cc1.Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene?
The InChIKey is BXJFDUWRZYBHKM-LPRNHIHJSA-N. The full InChI is InChI=1S/C18H20N2O2.C13H23NO2Si.C9H9NO2/c1-14-7-9-16(10-8-14)17-12-19(13-18(17)20(21)22)11-15-5-3-2-4-6-15;1-15-11-14(12-16-17(2,3)4)10-13-8-6-5-7-9-13;1-8-2-4-9(5-3-8)6-7-10(11)12/h2-10,17-18H,11-13H2,1H3;5-9H,10-12H2,1-4H3;2-7H,1H3/b;;7-6+/t17-,18+;;/m0../s1.
What are the key properties of (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene?
(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene has a molecular weight of 712.96 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 157491828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).