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

C7H9F2NO2 — CID 131233456

IUPAC(E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CCC(F)(F)C1
InChIInChI=1S/C7H9F2NO2/c8-7(9)2-4-10(5-7)3-1-6(11)12/h1,3H,2,4-5H2,(H,11,12)/b3-1+
InChIKeyOVBQMPJVDGQFPK-HNQUOIGGSA-N
MW177.15 g/mol
LogP0.93
Rot. Bonds2

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

(E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 131233456) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid
PubChem CID131233456
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name(E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CCC(F)(F)C1
InChIInChI=1S/C7H9F2NO2/c8-7(9)2-4-10(5-7)3-1-6(11)12/h1,3H,2,4-5H2,(H,11,12)/b3-1+
InChIKeyOVBQMPJVDGQFPK-HNQUOIGGSA-N
XLogP0.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.93
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)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid (CID 131233456) is (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid is O=C(O)/C=C/N1CCC(F)(F)C1.
What is the InChIKey of (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is OVBQMPJVDGQFPK-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H9F2NO2/c8-7(9)2-4-10(5-7)3-1-6(11)12/h1,3H,2,4-5H2,(H,11,12)/b3-1+.
What are the key properties of (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid?
(E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 177.15 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-difluoropyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 131233456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).