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

C10H15F2NO2 — CID 129219878

IUPAC(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCN1CCCCC1(F)F
InChIInChI=1S/C10H15F2NO2/c11-10(12)6-2-4-8-13(10)7-3-1-5-9(14)15/h1,5H,2-4,6-8H2,(H,14,15)/b5-1+
InChIKeyWGQASAFLDYJKKL-ORCRQEGFSA-N
MW219.23 g/mol
LogP2.10
Rot. Bonds4

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

(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid (PubChem CID 129219878) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid
PubChem CID129219878
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCN1CCCCC1(F)F
InChIInChI=1S/C10H15F2NO2/c11-10(12)6-2-4-8-13(10)7-3-1-5-9(14)15/h1,5H,2-4,6-8H2,(H,14,15)/b5-1+
InChIKeyWGQASAFLDYJKKL-ORCRQEGFSA-N
XLogP2.10
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 ≤ 52.10
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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Related Compounds

2-(1-Methylpiperidin-4-ylidene)acetic acid
CID 6484196
(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid
CID 18321745
(E)-7-(dimethylamino)-4,4-difluorohept-2-enoic acid
CID 18321747
(E)-4-(2-fluoropiperidin-1-yl)but-2-enoic acid
CID 68459079
4-(2-Fluoropiperidin-1-yl)but-2-enoic acid
CID 68459081
(E)-5-(2-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68461369
5-(2-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68461371
(E)-5-(4-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68462438
5-(4-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68462439
(E)-4-(3-fluoropiperidin-1-yl)but-2-enoic acid
CID 68464512
4-(3-Fluoropiperidin-1-yl)but-2-enoic acid
CID 68464513
(E)-4-(4-fluoropiperidin-1-yl)but-2-enoic acid
CID 68464667

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid (CID 129219878) is (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid is O=C(O)/C=C/CCN1CCCCC1(F)F.
What is the InChIKey of (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid?
The InChIKey is WGQASAFLDYJKKL-ORCRQEGFSA-N. The full InChI is InChI=1S/C10H15F2NO2/c11-10(12)6-2-4-8-13(10)7-3-1-5-9(14)15/h1,5H,2-4,6-8H2,(H,14,15)/b5-1+.
What are the key properties of (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid?
(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid is sourced from PubChem (CID 129219878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).