tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate

C15H19BrF2N2O3 — CID 163237717

IUPACtert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2c[nH]c(=O)c(Br)c2)C1
InChIInChI=1S/C15H19BrF2N2O3/c1-14(2,3)23-13(22)20-5-4-15(17,18)10(8-20)9-6-11(16)12(21)19-7-9/h6-7,10H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyFHKVUDYMVFTTJT-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate (PubChem CID 163237717) has the molecular formula C15H19BrF2N2O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate
PubChem CID163237717
Molecular FormulaC15H19BrF2N2O3
Molecular Weight393.23 g/mol
Exact Mass392.05
IUPAC Nametert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2c[nH]c(=O)c(Br)c2)C1
InChIInChI=1S/C15H19BrF2N2O3/c1-14(2,3)23-13(22)20-5-4-15(17,18)10(8-20)9-6-11(16)12(21)19-7-9/h6-7,10H,4-5,8H2,1-3H3,(H,19,21)
InChIKeyFHKVUDYMVFTTJT-UHFFFAOYSA-N
XLogP3.50
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate (CID 163237717) is tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2c[nH]c(=O)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is FHKVUDYMVFTTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2O3/c1-14(2,3)23-13(22)20-5-4-15(17,18)10(8-20)9-6-11(16)12(21)19-7-9/h6-7,10H,4-5,8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163237717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).