5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid

C10H15F2NO2 — CID 129219879

IUPAC5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)C=CCCN1CCCC(F)C1F
InChIInChI=1S/C10H15F2NO2/c11-8-4-3-7-13(10(8)12)6-2-1-5-9(14)15/h1,5,8,10H,2-4,6-7H2,(H,14,15)
InChIKeyXHSIPUNSIJOYHX-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.75
Rot. Bonds4

About 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid

5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid (PubChem CID 129219879) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
PubChem CID129219879
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)C=CCCN1CCCC(F)C1F
InChIInChI=1S/C10H15F2NO2/c11-8-4-3-7-13(10(8)12)6-2-1-5-9(14)15/h1,5,8,10H,2-4,6-7H2,(H,14,15)
InChIKeyXHSIPUNSIJOYHX-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The IUPAC name of 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid (CID 129219879) is 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid.
What is the SMILES notation for 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The canonical SMILES for 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid is O=C(O)C=CCCN1CCCC(F)C1F.
What is the InChIKey of 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
The InChIKey is XHSIPUNSIJOYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO2/c11-8-4-3-7-13(10(8)12)6-2-1-5-9(14)15/h1,5,8,10H,2-4,6-7H2,(H,14,15).
What are the key properties of 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid?
5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid is sourced from PubChem (CID 129219879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).