ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate

C16H23F2N3O2 — CID 168975152

IUPACethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCC(C)(F)F)n2)CC1
InChIInChI=1S/C16H23F2N3O2/c1-3-23-15(22)12-5-8-21(9-6-12)14-11-19-10-13(20-14)4-7-16(2,17)18/h10-12H,3-9H2,1-2H3
InChIKeyUXHYUEBANSXEIK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.84
Rot. Bonds6

About ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 168975152) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID168975152
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nameethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(CCC(C)(F)F)n2)CC1
InChIInChI=1S/C16H23F2N3O2/c1-3-23-15(22)12-5-8-21(9-6-12)14-11-19-10-13(20-14)4-7-16(2,17)18/h10-12H,3-9H2,1-2H3
InChIKeyUXHYUEBANSXEIK-UHFFFAOYSA-N
XLogP2.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate (CID 168975152) is ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cncc(CCC(C)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is UXHYUEBANSXEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-3-23-15(22)12-5-8-21(9-6-12)14-11-19-10-13(20-14)4-7-16(2,17)18/h10-12H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).