tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

C17H23ClFNO3 — CID 59833637

IUPACtert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C17H23ClFNO3/c1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)11-12-10-13(18)4-5-14(12)19/h4-5,10,22H,6-9,11H2,1-3H3
InChIKeyRJGMYKIGTJJZPA-UHFFFAOYSA-N
MW343.83 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 59833637) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID59833637
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Nametert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C17H23ClFNO3/c1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)11-12-10-13(18)4-5-14(12)19/h4-5,10,22H,6-9,11H2,1-3H3
InChIKeyRJGMYKIGTJJZPA-UHFFFAOYSA-N
XLogP3.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 59833637) is tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RJGMYKIGTJJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)11-12-10-13(18)4-5-14(12)19/h4-5,10,22H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 343.83 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 59833637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).