(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid

C10H15F2NO2 — CID 164657444

IUPAC(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C\CN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H15F2NO2/c1-8(9(14)15)3-6-13-5-2-4-10(11,12)7-13/h3H,2,4-7H2,1H3,(H,14,15)/b8-3+
InChIKeyKCKUQCBRLMKSCY-FPYGCLRLSA-N
MW219.23 g/mol
LogP1.75
Rot. Bonds3

About (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid

(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 164657444) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
PubChem CID164657444
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C\CN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H15F2NO2/c1-8(9(14)15)3-6-13-5-2-4-10(11,12)7-13/h3H,2,4-7H2,1H3,(H,14,15)/b8-3+
InChIKeyKCKUQCBRLMKSCY-FPYGCLRLSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

(Z)-2-methyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoic acid
CID 106318992
2-methyl-4-[4-(2-methylpropyl)piperazin-1-yl]but-2-enoic acid
CID 77074078
3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 63137109
2-methyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77074835
3-(3,3-difluoropiperidin-1-yl)propanal
CID 164657437
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 77074413
methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate
CID 116991383
1-(3,3-difluoropyrrolidin-1-yl)propan-2-one
CID 58245657
3,3-difluoro-1-(3-methylbutyl)piperidine
CID 59748001
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 77074623
2-(3,3-difluoropyrrolidin-1-yl)acetaldehyde;hydrochloride
CID 115017002
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid (CID 164657444) is (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid is C/C(=C\CN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is KCKUQCBRLMKSCY-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-8(9(14)15)3-6-13-5-2-4-10(11,12)7-13/h3H,2,4-7H2,1H3,(H,14,15)/b8-3+.
What are the key properties of (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid?
(E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoropiperidin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 164657444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).