tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate

C21H29F2NO5 — CID 10884162

IUPACtert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H29F2NO5/c1-20(2,3)28-18(25)14-11-16(23)17(12-15(14)22)27-13-7-9-24(10-8-13)19(26)29-21(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyNJKUKYAZYUUPLI-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate (PubChem CID 10884162) has the molecular formula C21H29F2NO5 and a molecular weight of 413.46 g/mol. Its IUPAC name is tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate
PubChem CID10884162
Molecular FormulaC21H29F2NO5
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C21H29F2NO5/c1-20(2,3)28-18(25)14-11-16(23)17(12-15(14)22)27-13-7-9-24(10-8-13)19(26)29-21(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyNJKUKYAZYUUPLI-UHFFFAOYSA-N
XLogP4.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate (CID 10884162) is tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is NJKUKYAZYUUPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO5/c1-20(2,3)28-18(25)14-11-16(23)17(12-15(14)22)27-13-7-9-24(10-8-13)19(26)29-21(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 10884162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).