ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate

C33H46N2O3Si — CID 11027998

IUPACethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)CC[C@H]1CCC[C@]2(CCC[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1
InChIInChI=1S/C33H46N2O3Si/c1-5-37-31(36)26(24-34)20-21-28-15-13-23-33(35-28)22-12-14-27(33)25-38-39(32(2,3)4,29-16-8-6-9-17-29)30-18-10-7-11-19-30/h6-11,16-19,26-28,35H,5,12-15,20-23,25H2,1-4H3/t26?,27-,28-,33+/m1/s1
InChIKeyXVYHQRHKDSEKSN-MHOPPHRDSA-N
MW546.83 g/mol
LogP5.73
Rot. Bonds10

About ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate

ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate (PubChem CID 11027998) has the molecular formula C33H46N2O3Si and a molecular weight of 546.83 g/mol. Its IUPAC name is ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate
PubChem CID11027998
Molecular FormulaC33H46N2O3Si
Molecular Weight546.83 g/mol
Exact Mass546.33
IUPAC Nameethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)CC[C@H]1CCC[C@]2(CCC[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1
InChIInChI=1S/C33H46N2O3Si/c1-5-37-31(36)26(24-34)20-21-28-15-13-23-33(35-28)22-12-14-27(33)25-38-39(32(2,3)4,29-16-8-6-9-17-29)30-18-10-7-11-19-30/h6-11,16-19,26-28,35H,5,12-15,20-23,25H2,1-4H3/t26?,27-,28-,33+/m1/s1
InChIKeyXVYHQRHKDSEKSN-MHOPPHRDSA-N
XLogP5.73
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.83
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate
CID 135009103
tert-butyl-[2-[(4R,5S,7R)-4-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethoxy]-diphenylsilane
CID 11456044
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
CID 58623985
[(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]methanol
CID 15443826
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile
CID 134906044
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
ethyl (2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2-(2-oxopropyl)pentanoate
CID 102034226
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl (1R,4aR,4bR,8R,8aS,10aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-cyano-1,4a-dimethyl-7-methylidene-2-oxo-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
CID 10722436
3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid
CID 174441455

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate?
The IUPAC name of ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate (CID 11027998) is ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate.
What is the SMILES notation for ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate?
The canonical SMILES for ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate is CCOC(=O)C(C#N)CC[C@H]1CCC[C@]2(CCC[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1.
What is the InChIKey of ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate?
The InChIKey is XVYHQRHKDSEKSN-MHOPPHRDSA-N. The full InChI is InChI=1S/C33H46N2O3Si/c1-5-37-31(36)26(24-34)20-21-28-15-13-23-33(35-28)22-12-14-27(33)25-38-39(32(2,3)4,29-16-8-6-9-17-29)30-18-10-7-11-19-30/h6-11,16-19,26-28,35H,5,12-15,20-23,25H2,1-4H3/t26?,27-,28-,33+/m1/s1.
What are the key properties of ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate?
ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate has a molecular weight of 546.83 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate is sourced from PubChem (CID 11027998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).