tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate

C17H24F2N2O3 — CID 164734680

IUPACtert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate
SMILESCCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O
InChIInChI=1S/C17H24F2N2O3/c1-5-20-10-12(6-7-14(20)22)13-11-21(9-8-17(13,18)19)15(23)24-16(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3
InChIKeyVSQCUBZFOAVLOQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate (PubChem CID 164734680) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate
PubChem CID164734680
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nametert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate
SMILESCCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O
InChIInChI=1S/C17H24F2N2O3/c1-5-20-10-12(6-7-14(20)22)13-11-21(9-8-17(13,18)19)15(23)24-16(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3
InChIKeyVSQCUBZFOAVLOQ-UHFFFAOYSA-N
XLogP3.23
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate (CID 164734680) is tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate is CCn1cc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)ccc1=O.
What is the InChIKey of tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is VSQCUBZFOAVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-5-20-10-12(6-7-14(20)22)13-11-21(9-8-17(13,18)19)15(23)24-16(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 164734680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).