benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane

C77H108BrF6N3O9Si2 — CID 157381847

IUPACbenzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane
SMILESC.C.CC(C)(C)[Si](C)(C)O[C@H](Cc1ccc(Br)cc1)C(=O)OCc1ccccc1.C[SiH](C)C(C)(C)C.FC1(F)CCNCC1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)CC2)cc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C22H29BrO3Si.2C21H23F2NO3.C6H16Si.C5H9F2N.2CH4/c1-22(2,3)27(4,5)26-20(15-17-11-13-19(23)14-12-17)21(24)25-16-18-9-7-6-8-10-18;2*22-21(23)10-12-24(13-11-21)18-8-6-16(7-9-18)14-19(25)20(26)27-15-17-4-2-1-3-5-17;1-6(2,3)7(4)5;6-5(7)1-3-8-4-2-5;;/h6-14,20H,15-16H2,1-5H3;2*1-9,19,25H,10-15H2;7H,1-5H3;8H,1-4H2;2*1H4/t20-;2*19-;;;;/m111..../s1
InChIKeyBKZAJMZJNDBWIE-DPAFIMRLSA-N
MW1469.79 g/mol
LogP17.81
Rot. Bonds19

About benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane

benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane (PubChem CID 157381847) has the molecular formula C77H108BrF6N3O9Si2 and a molecular weight of 1469.79 g/mol. Its IUPAC name is benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane.

Molecular Properties

Compound Namebenzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane
PubChem CID157381847
Molecular FormulaC77H108BrF6N3O9Si2
Molecular Weight1469.79 g/mol
Exact Mass1467.67
IUPAC Namebenzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane
SMILESC.C.CC(C)(C)[Si](C)(C)O[C@H](Cc1ccc(Br)cc1)C(=O)OCc1ccccc1.C[SiH](C)C(C)(C)C.FC1(F)CCNCC1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)CC2)cc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C22H29BrO3Si.2C21H23F2NO3.C6H16Si.C5H9F2N.2CH4/c1-22(2,3)27(4,5)26-20(15-17-11-13-19(23)14-12-17)21(24)25-16-18-9-7-6-8-10-18;2*22-21(23)10-12-24(13-11-21)18-8-6-16(7-9-18)14-19(25)20(26)27-15-17-4-2-1-3-5-17;1-6(2,3)7(4)5;6-5(7)1-3-8-4-2-5;;/h6-14,20H,15-16H2,1-5H3;2*1-9,19,25H,10-15H2;7H,1-5H3;8H,1-4H2;2*1H4/t20-;2*19-;;;;/m111..../s1
InChIKeyBKZAJMZJNDBWIE-DPAFIMRLSA-N
XLogP17.81
TPSA147.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.79
LogP ≤ 517.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane with MolForge

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Related Compounds

benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
CID 57026029
CID 161403531
CID 161403531
benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate
CID 155282536
benzyl 3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
CID 178035038
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
benzyl 2-(4-hydroxypiperidin-4-yl)propanoate
CID 135317783
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane?
The IUPAC name of benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane (CID 157381847) is benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane.
What is the SMILES notation for benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane?
The canonical SMILES for benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane is C.C.CC(C)(C)[Si](C)(C)O[C@H](Cc1ccc(Br)cc1)C(=O)OCc1ccccc1.C[SiH](C)C(C)(C)C.FC1(F)CCNCC1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)CC2)cc1.O=C(OCc1ccccc1)[C@H](O)Cc1ccc(N2CCC(F)(F)CC2)cc1.
What is the InChIKey of benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane?
The InChIKey is BKZAJMZJNDBWIE-DPAFIMRLSA-N. The full InChI is InChI=1S/C22H29BrO3Si.2C21H23F2NO3.C6H16Si.C5H9F2N.2CH4/c1-22(2,3)27(4,5)26-20(15-17-11-13-19(23)14-12-17)21(24)25-16-18-9-7-6-8-10-18;2*22-21(23)10-12-24(13-11-21)18-8-6-16(7-9-18)14-19(25)20(26)27-15-17-4-2-1-3-5-17;1-6(2,3)7(4)5;6-5(7)1-3-8-4-2-5;;/h6-14,20H,15-16H2,1-5H3;2*1-9,19,25H,10-15H2;7H,1-5H3;8H,1-4H2;2*1H4/t20-;2*19-;;;;/m111..../s1.
What are the key properties of benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane?
benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane has a molecular weight of 1469.79 g/mol, XLogP of 17.81, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxypropanoate;bis(benzyl (2R)-3-[4-(4,4-difluoropiperidin-1-yl)phenyl]-2-hydroxypropanoate);tert-butyl(dimethyl)silane;4,4-difluoropiperidine;methane is sourced from PubChem (CID 157381847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).