tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate

C22H31F2NO5 — CID 25179114

IUPACtert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate
SMILESCCCCC(=O)c1ccc(OC(F)F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H31F2NO5/c1-5-6-7-17(26)15-8-9-18(29-20(23)24)19(14-15)28-16-10-12-25(13-11-16)21(27)30-22(2,3)4/h8-9,14,16,20H,5-7,10-13H2,1-4H3
InChIKeyCYAGNRWQAXGUQG-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate (PubChem CID 25179114) has the molecular formula C22H31F2NO5 and a molecular weight of 427.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate
PubChem CID25179114
Molecular FormulaC22H31F2NO5
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate
SMILESCCCCC(=O)c1ccc(OC(F)F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H31F2NO5/c1-5-6-7-17(26)15-8-9-18(29-20(23)24)19(14-15)28-16-10-12-25(13-11-16)21(27)30-22(2,3)4/h8-9,14,16,20H,5-7,10-13H2,1-4H3
InChIKeyCYAGNRWQAXGUQG-UHFFFAOYSA-N
XLogP5.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 409544
CID 409544
CID 173727
CID 173727
CID 3082675
CID 3082675
CID 10100719
CID 10100719
CID 14407074
CID 14407074
CID 14407119
CID 14407119
CID 14407125
CID 14407125
CID 14407126
CID 14407126
CID 14407128
CID 14407128
CID 14407136
CID 14407136
CID 14407149
CID 14407149
CID 15020379
CID 15020379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate (CID 25179114) is tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate is CCCCC(=O)c1ccc(OC(F)F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate?
The InChIKey is CYAGNRWQAXGUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO5/c1-5-6-7-17(26)15-8-9-18(29-20(23)24)19(14-15)28-16-10-12-25(13-11-16)21(27)30-22(2,3)4/h8-9,14,16,20H,5-7,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(difluoromethoxy)-5-pentanoylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 25179114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).