(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C11H15F2NO3 — CID 129494795

IUPAC(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(F)(F)[C@@H]1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H15F2NO3/c1-11(12,13)8-3-2-6-14(7-8)9(15)4-5-10(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/b5-4+/t8-/m1/s1
InChIKeyDTLUHUMBGYFCBZ-WTSVBCDHSA-N
MW247.24 g/mol
LogP1.52
Rot. Bonds3

About (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 129494795) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID129494795
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(F)(F)[C@@H]1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H15F2NO3/c1-11(12,13)8-3-2-6-14(7-8)9(15)4-5-10(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/b5-4+/t8-/m1/s1
InChIKeyDTLUHUMBGYFCBZ-WTSVBCDHSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.52
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

(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
1-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 129496940
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
azetidin-3-yl-[(3S)-3-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 129495393
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951
2-methyl-2-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197573
3-[3-(1,1-difluoroethyl)piperidin-1-yl]propanoic acid
CID 121202511
(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
CID 131247464
4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198260
2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid
CID 121202512
(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate
CID 2512801

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 129494795) is (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CC(F)(F)[C@@H]1CCCN(C(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is DTLUHUMBGYFCBZ-WTSVBCDHSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-11(12,13)8-3-2-6-14(7-8)9(15)4-5-10(16)17/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/b5-4+/t8-/m1/s1.
What are the key properties of (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 247.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129494795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).