tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate

C17H23ClFNO3 — CID 155937198

IUPACtert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-22-15-10-13(19)4-5-14(15)18/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyHLSCZHFATUGVJC-UHFFFAOYSA-N
MW343.83 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 155937198) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID155937198
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-22-15-10-13(19)4-5-14(15)18/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyHLSCZHFATUGVJC-UHFFFAOYSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.51
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-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate (CID 155937198) is tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc(F)ccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is HLSCZHFATUGVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-22-15-10-13(19)4-5-14(15)18/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 343.83 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155937198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).