ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate

C27H39NO3Si — CID 134884418

IUPACethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-7-30-26(29)19-18-25(22-31-32(5,6)27(2,3)4)28(20-23-14-10-8-11-15-23)21-24-16-12-9-13-17-24/h8-19,25H,7,20-22H2,1-6H3/b19-18+/t25-/m1/s1
InChIKeyZREOXVYXWBQTMX-GKUCLKHTSA-N
MW453.70 g/mol
LogP6.20
Rot. Bonds11

About ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate

ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate (PubChem CID 134884418) has the molecular formula C27H39NO3Si and a molecular weight of 453.70 g/mol. Its IUPAC name is ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate
PubChem CID134884418
Molecular FormulaC27H39NO3Si
Molecular Weight453.70 g/mol
Exact Mass453.27
IUPAC Nameethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NO3Si/c1-7-30-26(29)19-18-25(22-31-32(5,6)27(2,3)4)28(20-23-14-10-8-11-15-23)21-24-16-12-9-13-17-24/h8-19,25H,7,20-22H2,1-6H3/b19-18+/t25-/m1/s1
InChIKeyZREOXVYXWBQTMX-GKUCLKHTSA-N
XLogP6.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-Dibenzyl-O-(t-butyldimethylsilyl)-L-serine methyl ester
CID 11350497
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
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(2E,2'E)-diethyl 4,4'-(benzylazanediyl)bis(but-2-enoate)
CID 44158348
2-[benzyl(ethyl)amino]ethyl (E)-3-phenylprop-2-enoate
CID 57692987
Methylacryloxyethyl dimethylbenzyl ammonium chloride
CID 140411678
[2-(Acryloyloxy)-1-methylethyl]benzyldimethylammonium chloride
CID 21149760
rac-Ethyl (2E)-N,N-dibenzyl-4-aminopent-2-enoate
CID 5368605
(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
CID 10758128
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]pent-2-enoate
CID 11425761
ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate
CID 11427614
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hex-2-enoate
CID 11580090
ethyl (E,4S)-4-[benzyl(cyanomethyl)amino]hept-2-enoate
CID 11616409

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate?
The IUPAC name of ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate (CID 134884418) is ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate is CCOC(=O)/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate?
The InChIKey is ZREOXVYXWBQTMX-GKUCLKHTSA-N. The full InChI is InChI=1S/C27H39NO3Si/c1-7-30-26(29)19-18-25(22-31-32(5,6)27(2,3)4)28(20-23-14-10-8-11-15-23)21-24-16-12-9-13-17-24/h8-19,25H,7,20-22H2,1-6H3/b19-18+/t25-/m1/s1.
What are the key properties of ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate?
ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate has a molecular weight of 453.70 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(dibenzylamino)pent-2-enoate is sourced from PubChem (CID 134884418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).