tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate

C17H22ClF2NO3 — CID 59833639

IUPACtert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2cc(Cl)ccc2F)C(F)C1
InChIInChI=1S/C17H22ClF2NO3/c1-16(2,3)24-15(22)21-7-6-17(23,14(20)10-21)9-11-8-12(18)4-5-13(11)19/h4-5,8,14,23H,6-7,9-10H2,1-3H3
InChIKeyQJIDMPVCOUCDTJ-UHFFFAOYSA-N
MW361.82 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate (PubChem CID 59833639) has the molecular formula C17H22ClF2NO3 and a molecular weight of 361.82 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate
PubChem CID59833639
Molecular FormulaC17H22ClF2NO3
Molecular Weight361.82 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2cc(Cl)ccc2F)C(F)C1
InChIInChI=1S/C17H22ClF2NO3/c1-16(2,3)24-15(22)21-7-6-17(23,14(20)10-21)9-11-8-12(18)4-5-13(11)19/h4-5,8,14,23H,6-7,9-10H2,1-3H3
InChIKeyQJIDMPVCOUCDTJ-UHFFFAOYSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 53.73
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]-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate (CID 59833639) is tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2cc(Cl)ccc2F)C(F)C1.
What is the InChIKey of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate?
The InChIKey is QJIDMPVCOUCDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF2NO3/c1-16(2,3)24-15(22)21-7-6-17(23,14(20)10-21)9-11-8-12(18)4-5-13(11)19/h4-5,8,14,23H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-2-fluorophenyl)methyl]-3-fluoro-4-hydroxypiperidine-1-carboxylate has a molecular weight of 361.82 g/mol, XLogP of 3.73, 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]-3-fluoro-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 59833639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).