tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate

C34H45F2NO5Si — CID 175193653

IUPACtert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)(F)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CC1=O
InChIInChI=1S/C34H45F2NO5Si/c1-24(19-20-41-43(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)22-34(35,36)30(39)28-23-37(25(2)21-29(28)38)31(40)42-32(3,4)5/h9-18,25,28H,1,19-23H2,2-8H3/t25-,28-/m1/s1
InChIKeyFMGPWPLVJICQLM-LEAFIULHSA-N
MW613.82 g/mol
LogP6.32
Rot. Bonds10

About tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate

tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 175193653) has the molecular formula C34H45F2NO5Si and a molecular weight of 613.82 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate
PubChem CID175193653
Molecular FormulaC34H45F2NO5Si
Molecular Weight613.82 g/mol
Exact Mass613.30
IUPAC Nametert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)(F)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CC1=O
InChIInChI=1S/C34H45F2NO5Si/c1-24(19-20-41-43(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)22-34(35,36)30(39)28-23-37(25(2)21-29(28)38)31(40)42-32(3,4)5/h9-18,25,28H,1,19-23H2,2-8H3/t25-,28-/m1/s1
InChIKeyFMGPWPLVJICQLM-LEAFIULHSA-N
XLogP6.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate (CID 175193653) is tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate is C=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)(F)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CC1=O.
What is the InChIKey of tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is FMGPWPLVJICQLM-LEAFIULHSA-N. The full InChI is InChI=1S/C34H45F2NO5Si/c1-24(19-20-41-43(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)22-34(35,36)30(39)28-23-37(25(2)21-29(28)38)31(40)42-32(3,4)5/h9-18,25,28H,1,19-23H2,2-8H3/t25-,28-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 613.82 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-methylidenehexanoyl]-2-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 175193653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).