(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid

C8H11F2NO2 — CID 116991607

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO2/c9-8(10)3-5-11(6-8)4-1-2-7(12)13/h1-2H,3-6H2,(H,12,13)/b2-1+
InChIKeyXEHBTPAYBSRDAN-OWOJBTEDSA-N
MW191.18 g/mol
LogP0.97
Rot. Bonds3

About (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid

(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid (PubChem CID 116991607) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid
PubChem CID116991607
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO2/c9-8(10)3-5-11(6-8)4-1-2-7(12)13/h1-2H,3-6H2,(H,12,13)/b2-1+
InChIKeyXEHBTPAYBSRDAN-OWOJBTEDSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.97
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-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid (CID 116991607) is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is XEHBTPAYBSRDAN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11F2NO2/c9-8(10)3-5-11(6-8)4-1-2-7(12)13/h1-2H,3-6H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid?
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 191.18 g/mol, XLogP of 0.97, 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-difluoropyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 116991607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).