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

C11H15F2NO3 — CID 121202489

IUPAC(E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(F)(F)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H15F2NO3/c1-11(12,13)8-4-6-14(7-5-8)9(15)2-3-10(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)/b3-2+
InChIKeyUDNPRVSHFXRGMQ-NSCUHMNNSA-N
MW247.24 g/mol
LogP1.52
Rot. Bonds3

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

(E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 121202489) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID121202489
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name(E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(F)(F)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H15F2NO3/c1-11(12,13)8-4-6-14(7-5-8)9(15)2-3-10(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)/b3-2+
InChIKeyUDNPRVSHFXRGMQ-NSCUHMNNSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 121202489) is (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CC(F)(F)C1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is UDNPRVSHFXRGMQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-11(12,13)8-4-6-14(7-5-8)9(15)2-3-10(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-4-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(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-[4-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121202489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).