benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate

C39H53NO3Si — CID 134867309

IUPACbenzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate
SMILESCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C)CCC[C@H](C/C=C(\C)C(=O)OCc2ccccc2)N1
InChIInChI=1S/C39H53NO3Si/c1-7-18-33(30-43-44(38(3,4)5,35-22-13-9-14-23-35)36-24-15-10-16-25-36)39(6)28-17-21-34(40-39)27-26-31(2)37(41)42-29-32-19-11-8-12-20-32/h8-16,19-20,22-26,33-34,40H,7,17-18,21,27-30H2,1-6H3/b31-26+/t33?,34-,39+/m1/s1
InChIKeyBBKPTYAHRPXMCF-LNAATMMBSA-N
MW611.94 g/mol
LogP7.96
Rot. Bonds13

About benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate

benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate (PubChem CID 134867309) has the molecular formula C39H53NO3Si and a molecular weight of 611.94 g/mol. Its IUPAC name is benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate
PubChem CID134867309
Molecular FormulaC39H53NO3Si
Molecular Weight611.94 g/mol
Exact Mass611.38
IUPAC Namebenzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate
SMILESCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C)CCC[C@H](C/C=C(\C)C(=O)OCc2ccccc2)N1
InChIInChI=1S/C39H53NO3Si/c1-7-18-33(30-43-44(38(3,4)5,35-22-13-9-14-23-35)36-24-15-10-16-25-36)39(6)28-17-21-34(40-39)27-26-31(2)37(41)42-29-32-19-11-8-12-20-32/h8-16,19-20,22-26,33-34,40H,7,17-18,21,27-30H2,1-6H3/b31-26+/t33?,34-,39+/m1/s1
InChIKeyBBKPTYAHRPXMCF-LNAATMMBSA-N
XLogP7.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.94
LogP ≤ 57.96
H-Bond Donors ≤ 51
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

benzyl (Z)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate
CID 135009103
Benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
CID 59793761
3-Benzhydryloxypropyl 2-(3-methylpiperidin-4-ylidene)butanoate
CID 67628654
Ethyl 2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate
CID 67628655
ethyl (2E)-2-[3-(4-benzhydryloxybutyl)piperidin-4-ylidene]acetate
CID 140394950
(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate
CID 167315996
ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 11249964
tert-butyl-dimethyl-[(2S)-4-phenylmethoxy-2-[(2R,3S)-3-phenylpiperidin-2-yl]butoxy]silane
CID 12086397
benzyl (2R,3R,6S)-3-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 16062867
tert-butyl-diphenyl-[2-[(2S,6R)-6-[(2S)-2-phenylmethoxypentyl]piperidin-2-yl]ethoxy]silane
CID 23649560
diethyl 2-[2-[(4S,5R,7S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethylidene]propanedioate
CID 42631458
benzyl (E)-4-[(4S,5S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 44186405

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate?
The IUPAC name of benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate (CID 134867309) is benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate is CCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C)CCC[C@H](C/C=C(\C)C(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate?
The InChIKey is BBKPTYAHRPXMCF-LNAATMMBSA-N. The full InChI is InChI=1S/C39H53NO3Si/c1-7-18-33(30-43-44(38(3,4)5,35-22-13-9-14-23-35)36-24-15-10-16-25-36)39(6)28-17-21-34(40-39)27-26-31(2)37(41)42-29-32-19-11-8-12-20-32/h8-16,19-20,22-26,33-34,40H,7,17-18,21,27-30H2,1-6H3/b31-26+/t33?,34-,39+/m1/s1.
What are the key properties of benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate?
benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate has a molecular weight of 611.94 g/mol, XLogP of 7.96, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[(2R,6S)-6-[1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methylpiperidin-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 134867309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).