tert-butyl 3,3-difluoropiperidine-4-carboxylate

C10H17F2NO2 — CID 122236559

IUPACtert-butyl 3,3-difluoropiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNCC1(F)F
InChIInChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)7-4-5-13-6-10(7,11)12/h7,13H,4-6H2,1-3H3
InChIKeyBXYCDALKPLQNNI-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl 3,3-difluoropiperidine-4-carboxylate

tert-butyl 3,3-difluoropiperidine-4-carboxylate (PubChem CID 122236559) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is tert-butyl 3,3-difluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoropiperidine-4-carboxylate
PubChem CID122236559
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Nametert-butyl 3,3-difluoropiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCNCC1(F)F
InChIInChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)7-4-5-13-6-10(7,11)12/h7,13H,4-6H2,1-3H3
InChIKeyBXYCDALKPLQNNI-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoropiperidine-4-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoropiperidine-4-carboxylate (CID 122236559) is tert-butyl 3,3-difluoropiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoropiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoropiperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCNCC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoropiperidine-4-carboxylate?
The InChIKey is BXYCDALKPLQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-9(2,3)15-8(14)7-4-5-13-6-10(7,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoropiperidine-4-carboxylate?
tert-butyl 3,3-difluoropiperidine-4-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoropiperidine-4-carboxylate is sourced from PubChem (CID 122236559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).