2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate

C13H19F2NO3 — CID 147253282

IUPAC2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate
SMILESC=C(/C=C/C(=O)OCCN1CCC(F)(F)CC1)OC
InChIInChI=1S/C13H19F2NO3/c1-11(18-2)3-4-12(17)19-10-9-16-7-5-13(14,15)6-8-16/h3-4H,1,5-10H2,2H3/b4-3+
InChIKeyCNCIXZUOGZNYST-ONEGZZNKSA-N
MW275.30 g/mol
LogP1.98
Rot. Bonds6

About 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate

2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate (PubChem CID 147253282) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate
PubChem CID147253282
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC Name2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate
SMILESC=C(/C=C/C(=O)OCCN1CCC(F)(F)CC1)OC
InChIInChI=1S/C13H19F2NO3/c1-11(18-2)3-4-12(17)19-10-9-16-7-5-13(14,15)6-8-16/h3-4H,1,5-10H2,2H3/b4-3+
InChIKeyCNCIXZUOGZNYST-ONEGZZNKSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate (CID 147253282) is 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate is C=C(/C=C/C(=O)OCCN1CCC(F)(F)CC1)OC.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate?
The InChIKey is CNCIXZUOGZNYST-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-11(18-2)3-4-12(17)19-10-9-16-7-5-13(14,15)6-8-16/h3-4H,1,5-10H2,2H3/b4-3+.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate?
2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate has a molecular weight of 275.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate is sourced from PubChem (CID 147253282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).