ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate

C22H34N2O4Si — CID 67068499

IUPACethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCC(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C22H34N2O4Si/c1-8-27-21(25)20-18(13-14-23-20)24-15-19(28-29(6,7)22(2,3)4)16-9-11-17(26-5)12-10-16/h9-14,19,23-24H,8,15H2,1-7H3
InChIKeyCYFBVNOISGURAT-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.38
Rot. Bonds9

About ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 67068499) has the molecular formula C22H34N2O4Si and a molecular weight of 418.61 g/mol. Its IUPAC name is ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID67068499
Molecular FormulaC22H34N2O4Si
Molecular Weight418.61 g/mol
Exact Mass418.23
IUPAC Nameethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCC(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C22H34N2O4Si/c1-8-27-21(25)20-18(13-14-23-20)24-15-19(28-29(6,7)22(2,3)4)16-9-11-17(26-5)12-10-16/h9-14,19,23-24H,8,15H2,1-7H3
InChIKeyCYFBVNOISGURAT-UHFFFAOYSA-N
XLogP5.38
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pentan-1-ol
CID 11631217
methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 54037955
ethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166516973
(E)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)pentadec-4-en-3-one
CID 101376484
2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanamine
CID 91743544
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methoxyphenyl)iminobutanoate
CID 10937422

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate (CID 67068499) is ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCC(O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is CYFBVNOISGURAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4Si/c1-8-27-21(25)20-18(13-14-23-20)24-15-19(28-29(6,7)22(2,3)4)16-9-11-17(26-5)12-10-16/h9-14,19,23-24H,8,15H2,1-7H3.
What are the key properties of ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 418.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67068499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).