(E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid

C8H10FNO3 — CID 121200891

IUPAC(E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(F)C1
InChIInChI=1S/C8H10FNO3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h1-2,6H,3-5H2,(H,12,13)/b2-1+
InChIKeyGXYFLYJCAIKSBR-OWOJBTEDSA-N
MW187.17 g/mol
LogP0.20
Rot. Bonds2

About (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 121200891) has the molecular formula C8H10FNO3 and a molecular weight of 187.17 g/mol. Its IUPAC name is (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID121200891
Molecular FormulaC8H10FNO3
Molecular Weight187.17 g/mol
Exact Mass187.06
IUPAC Name(E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(F)C1
InChIInChI=1S/C8H10FNO3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h1-2,6H,3-5H2,(H,12,13)/b2-1+
InChIKeyGXYFLYJCAIKSBR-OWOJBTEDSA-N
XLogP0.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.20
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-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid (CID 121200891) is (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(F)C1.
What is the InChIKey of (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is GXYFLYJCAIKSBR-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10FNO3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h1-2,6H,3-5H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 187.17 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoropyrrolidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 121200891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).