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

C8H12FNO2 — CID 130283749

IUPAC(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C8H12FNO2/c9-7-3-5-10(6-7)4-1-2-8(11)12/h1-2,7H,3-6H2,(H,11,12)/b2-1+
InChIKeyYCIJUBLLWBOHNP-OWOJBTEDSA-N
MW173.19 g/mol
LogP0.67
Rot. Bonds3

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

(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid (PubChem CID 130283749) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
PubChem CID130283749
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C8H12FNO2/c9-7-3-5-10(6-7)4-1-2-8(11)12/h1-2,7H,3-6H2,(H,11,12)/b2-1+
InChIKeyYCIJUBLLWBOHNP-OWOJBTEDSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.67
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-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
CID 146047965
4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
CID 175740698
(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide
CID 166685789
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 162736731
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
4-(4-fluoropiperidin-1-yl)but-2-enamide
CID 175740699
4-(4-tert-butylpiperidin-1-yl)but-2-enoic acid
CID 76940590
4-(4-methoxypiperidin-1-yl)but-2-enoic acid
CID 76940476
4-(3-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940723
2-(3-fluoropyrrolidin-1-yl)acetaldehyde;hydrochloride
CID 115013371
(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid
CID 62343923

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid (CID 130283749) is (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCC(F)C1.
What is the InChIKey of (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is YCIJUBLLWBOHNP-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12FNO2/c9-7-3-5-10(6-7)4-1-2-8(11)12/h1-2,7H,3-6H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid?
(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 173.19 g/mol, XLogP of 0.67, 3 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)but-2-enoic acid is sourced from PubChem (CID 130283749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).