tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate

C23H27ClFNO4 — CID 167494405

IUPACtert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(COc3ccc(Cl)cc3F)c2)CC1
InChIInChI=1S/C23H27ClFNO4/c1-23(2,3)30-22(27)26-11-9-18(10-12-26)29-19-6-4-5-16(13-19)15-28-21-8-7-17(24)14-20(21)25/h4-8,13-14,18H,9-12,15H2,1-3H3
InChIKeyUGBLVRVGQXZIMN-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 167494405) has the molecular formula C23H27ClFNO4 and a molecular weight of 435.92 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate
PubChem CID167494405
Molecular FormulaC23H27ClFNO4
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Nametert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(COc3ccc(Cl)cc3F)c2)CC1
InChIInChI=1S/C23H27ClFNO4/c1-23(2,3)30-22(27)26-11-9-18(10-12-26)29-19-6-4-5-16(13-19)15-28-21-8-7-17(24)14-20(21)25/h4-8,13-14,18H,9-12,15H2,1-3H3
InChIKeyUGBLVRVGQXZIMN-UHFFFAOYSA-N
XLogP5.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate (CID 167494405) is tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc(COc3ccc(Cl)cc3F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is UGBLVRVGQXZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO4/c1-23(2,3)30-22(27)26-11-9-18(10-12-26)29-19-6-4-5-16(13-19)15-28-21-8-7-17(24)14-20(21)25/h4-8,13-14,18H,9-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 435.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 167494405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).