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

C50H66N2O9Si — CID 161082059

IUPACethyl (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
SMILESCCOC(=O)/C=C1\CCOc2c(OC)cccc21.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCOc1c(OC)cccc12.COCN(Cc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C23H27NO4.C14H16O4.C13H23NOSi/c1-3-27-22(25)19-15-24(14-17-8-5-4-6-9-17)16-23(19)12-13-28-21-18(23)10-7-11-20(21)26-2;1-3-17-13(15)9-10-7-8-18-14-11(10)5-4-6-12(14)16-2;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h4-11,19H,3,12-16H2,1-2H3;4-6,9H,3,7-8H2,1-2H3;5-9H,10-12H2,1-4H3/b;10-9+;/t19-,23-;;/m0../s1
InChIKeyUGARQOIUHMDPSD-GPHWYBEISA-N
MW867.17 g/mol
LogP8.80
Rot. Bonds14

About 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

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 (PubChem CID 161082059) has the molecular formula C50H66N2O9Si and a molecular weight of 867.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID161082059
Molecular FormulaC50H66N2O9Si
Molecular Weight867.17 g/mol
Exact Mass866.45
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C1\CCOc2c(OC)cccc21.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCOc1c(OC)cccc12.COCN(Cc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C23H27NO4.C14H16O4.C13H23NOSi/c1-3-27-22(25)19-15-24(14-17-8-5-4-6-9-17)16-23(19)12-13-28-21-18(23)10-7-11-20(21)26-2;1-3-17-13(15)9-10-7-8-18-14-11(10)5-4-6-12(14)16-2;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h4-11,19H,3,12-16H2,1-2H3;4-6,9H,3,7-8H2,1-2H3;5-9H,10-12H2,1-4H3/b;10-9+;/t19-,23-;;/m0../s1
InChIKeyUGARQOIUHMDPSD-GPHWYBEISA-N
XLogP8.80
TPSA105.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.17
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze 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 with MolForge

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Related Compounds

1-O'-tert-butyl 3-O'-ethyl (3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-1',3'-dicarboxylate
CID 58549551
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
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
CID 95797009
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
1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 159622637
ethyl (4R)-1-benzyl-3,3-difluoropiperidine-4-carboxylate
CID 124709143
ethyl (1'R)-spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 153078138
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl 5-benzyl-5-azaspiro[2.5]octane-8-carboxylate
CID 135289880
ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 25098648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C1\CCOc2c(OC)cccc21.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCOc1c(OC)cccc12.COCN(Cc1ccccc1)C[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is UGARQOIUHMDPSD-GPHWYBEISA-N. The full InChI is InChI=1S/C23H27NO4.C14H16O4.C13H23NOSi/c1-3-27-22(25)19-15-24(14-17-8-5-4-6-9-17)16-23(19)12-13-28-21-18(23)10-7-11-20(21)26-2;1-3-17-13(15)9-10-7-8-18-14-11(10)5-4-6-12(14)16-2;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h4-11,19H,3,12-16H2,1-2H3;4-6,9H,3,7-8H2,1-2H3;5-9H,10-12H2,1-4H3/b;10-9+;/t19-,23-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 867.17 g/mol, XLogP of 8.80, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161082059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).