ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine

C48H66N2O7Si — CID 91203774

IUPACethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine
SMILESCCOC(=O)/C=C/c1ccccc1C.CCOC(=O)C1CN(Cc2ccc(OC)cc2)C[C@H]1c1ccccc1C.COCN(Cc1ccc(OC)cc1)C[Si](C)(C)C
InChIInChI=1S/C22H27NO3.C14H25NO2Si.C12H14O2/c1-4-26-22(24)21-15-23(13-17-9-11-18(25-3)12-10-17)14-20(21)19-8-6-5-7-16(19)2;1-16-11-15(12-18(3,4)5)10-13-6-8-14(17-2)9-7-13;1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h5-12,20-21H,4,13-15H2,1-3H3;6-9H,10-12H2,1-5H3;4-9H,3H2,1-2H3/b;;9-8+/t20-,21?;;/m0../s1
InChIKeyCVOYIFMOEISITE-QNYZLDQNSA-N
MW811.15 g/mol
LogP9.33
Rot. Bonds16

About ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine

ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine (PubChem CID 91203774) has the molecular formula C48H66N2O7Si and a molecular weight of 811.15 g/mol. Its IUPAC name is ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine.

Molecular Properties

Compound Nameethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine
PubChem CID91203774
Molecular FormulaC48H66N2O7Si
Molecular Weight811.15 g/mol
Exact Mass810.46
IUPAC Nameethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine
SMILESCCOC(=O)/C=C/c1ccccc1C.CCOC(=O)C1CN(Cc2ccc(OC)cc2)C[C@H]1c1ccccc1C.COCN(Cc1ccc(OC)cc1)C[Si](C)(C)C
InChIInChI=1S/C22H27NO3.C14H25NO2Si.C12H14O2/c1-4-26-22(24)21-15-23(13-17-9-11-18(25-3)12-10-17)14-20(21)19-8-6-5-7-16(19)2;1-16-11-15(12-18(3,4)5)10-13-6-8-14(17-2)9-7-13;1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h5-12,20-21H,4,13-15H2,1-3H3;6-9H,10-12H2,1-5H3;4-9H,3H2,1-2H3/b;;9-8+/t20-,21?;;/m0../s1
InChIKeyCVOYIFMOEISITE-QNYZLDQNSA-N
XLogP9.33
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane
CID 159818453
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl (3'S,4R)-1'-benzyl-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-carboxylate;ethyl (2E)-2-(8-methoxy-2,3-dihydrochromen-4-ylidene)acetate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 161082059
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
4-[(4-methoxyphenyl)methyl]-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 68764179
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 145438173
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate
CID 165145801
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine?
The IUPAC name of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine (CID 91203774) is ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine.
What is the SMILES notation for ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine?
The canonical SMILES for ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine is CCOC(=O)/C=C/c1ccccc1C.CCOC(=O)C1CN(Cc2ccc(OC)cc2)C[C@H]1c1ccccc1C.COCN(Cc1ccc(OC)cc1)C[Si](C)(C)C.
What is the InChIKey of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine?
The InChIKey is CVOYIFMOEISITE-QNYZLDQNSA-N. The full InChI is InChI=1S/C22H27NO3.C14H25NO2Si.C12H14O2/c1-4-26-22(24)21-15-23(13-17-9-11-18(25-3)12-10-17)14-20(21)19-8-6-5-7-16(19)2;1-16-11-15(12-18(3,4)5)10-13-6-8-14(17-2)9-7-13;1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h5-12,20-21H,4,13-15H2,1-3H3;6-9H,10-12H2,1-5H3;4-9H,3H2,1-2H3/b;;9-8+/t20-,21?;;/m0../s1.
What are the key properties of ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine?
ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine has a molecular weight of 811.15 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine is sourced from PubChem (CID 91203774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).