tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate

C34H40FNO5 — CID 54214289

IUPACtert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C34H40FNO5/c1-33(2,3)40-31(37)29-10-8-7-9-27(29)24-13-11-23(12-14-24)22-39-30-21-36(32(38)41-34(4,5)6)20-19-28(30)25-15-17-26(35)18-16-25/h7-18,28,30H,19-22H2,1-6H3
InChIKeyPYBBRULASNJCPL-UHFFFAOYSA-N
MW561.69 g/mol
LogP7.76
Rot. Bonds6

About tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 54214289) has the molecular formula C34H40FNO5 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate
PubChem CID54214289
Molecular FormulaC34H40FNO5
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Nametert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C34H40FNO5/c1-33(2,3)40-31(37)29-10-8-7-9-27(29)24-13-11-23(12-14-24)22-39-30-21-36(32(38)41-34(4,5)6)20-19-28(30)25-15-17-26(35)18-16-25/h7-18,28,30H,19-22H2,1-6H3
InChIKeyPYBBRULASNJCPL-UHFFFAOYSA-N
XLogP7.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate (CID 54214289) is tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)c1ccccc1-c1ccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is PYBBRULASNJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FNO5/c1-33(2,3)40-31(37)29-10-8-7-9-27(29)24-13-11-23(12-14-24)22-39-30-21-36(32(38)41-34(4,5)6)20-19-28(30)25-15-17-26(35)18-16-25/h7-18,28,30H,19-22H2,1-6H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 561.69 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 54214289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).