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

C23H27ClFNO3 — CID 167388812

IUPACtert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H27ClFNO3/c1-23(2,3)29-22(27)26-12-10-19(11-13-26)28-21-7-5-4-6-17(21)14-16-8-9-18(24)15-20(16)25/h4-9,15,19H,10-14H2,1-3H3
InChIKeyKZYBULRMBRPFCW-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.85
Rot. Bonds4

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

tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 167388812) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
PubChem CID167388812
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H27ClFNO3/c1-23(2,3)29-22(27)26-12-10-19(11-13-26)28-21-7-5-4-6-17(21)14-16-8-9-18(24)15-20(16)25/h4-9,15,19H,10-14H2,1-3H3
InChIKeyKZYBULRMBRPFCW-UHFFFAOYSA-N
XLogP5.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate (CID 167388812) is tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccccc2Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is KZYBULRMBRPFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-23(2,3)29-22(27)26-12-10-19(11-13-26)28-21-7-5-4-6-17(21)14-16-8-9-18(24)15-20(16)25/h4-9,15,19H,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 419.92 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 167388812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).