tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate

C10H17F2NO3 — CID 175496839

IUPACtert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(F)NCC(F)C1O
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)6-7(14)5(11)4-13-8(6)12/h5-8,13-14H,4H2,1-3H3
InChIKeyJUINLMHBCSELKX-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.54
Rot. Bonds1

About tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate

tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate (PubChem CID 175496839) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate
PubChem CID175496839
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(F)NCC(F)C1O
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)6-7(14)5(11)4-13-8(6)12/h5-8,13-14H,4H2,1-3H3
InChIKeyJUINLMHBCSELKX-UHFFFAOYSA-N
XLogP0.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate?
The IUPAC name of tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate (CID 175496839) is tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate is CC(C)(C)OC(=O)C1C(F)NCC(F)C1O.
What is the InChIKey of tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate?
The InChIKey is JUINLMHBCSELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)6-7(14)5(11)4-13-8(6)12/h5-8,13-14H,4H2,1-3H3.
What are the key properties of tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate?
tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-difluoro-4-hydroxypiperidine-3-carboxylate is sourced from PubChem (CID 175496839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).