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

C23H27ClFNO3 — CID 155090491

IUPACtert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1
InChIInChI=1S/C23H27ClFNO3/c1-23(2,3)29-22(27)26-11-9-16(10-12-26)17-5-4-6-20(13-17)28-15-18-7-8-19(24)14-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyHZGXQSDEBCBUAX-UHFFFAOYSA-N
MW419.92 g/mol
LogP6.17
Rot. Bonds4

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

tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 155090491) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate
PubChem CID155090491
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1
InChIInChI=1S/C23H27ClFNO3/c1-23(2,3)29-22(27)26-11-9-16(10-12-26)17-5-4-6-20(13-17)28-15-18-7-8-19(24)14-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3
InChIKeyHZGXQSDEBCBUAX-UHFFFAOYSA-N
XLogP6.17
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 ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate (CID 155090491) is tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is HZGXQSDEBCBUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-23(2,3)29-22(27)26-11-9-16(10-12-26)17-5-4-6-20(13-17)28-15-18-7-8-19(24)14-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 419.92 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 155090491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).