(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one

C10H17FN2O — CID 177024160

IUPAC(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(F)C1
InChIInChI=1S/C10H17FN2O/c1-12(2)6-3-4-10(14)13-7-5-9(11)8-13/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyTUFRCUVUYIQYOU-ONEGZZNKSA-N
MW200.26 g/mol
LogP0.67
Rot. Bonds3

About (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one

(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one (PubChem CID 177024160) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
PubChem CID177024160
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(F)C1
InChIInChI=1S/C10H17FN2O/c1-12(2)6-3-4-10(14)13-7-5-9(11)8-13/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyTUFRCUVUYIQYOU-ONEGZZNKSA-N
XLogP0.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pyrrolidine, 1-(1-oxo-2-butenyl)-
CID 5463261
1-(1-Oxo-2-butenyl)pyrrolidine
CID 142892
(E)-N-tert-butyl-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 134301289
1-[(3R)-3-fluoropyrrolidin-1-yl]prop-2-en-1-one
CID 135240666
1-(3-Fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 138500046
(E)-1-(azepan-1-yl)-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
CID 141382937
(E)-1-(azepan-1-yl)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
CID 141382970
(E)-1-(azepan-1-yl)-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-en-1-one
CID 141382987
(E)-4-(3-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide
CID 145196973
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627753
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627786
(E)-N,N-diethyl-4-fluorobut-2-enamide
CID 154627864

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one (CID 177024160) is (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(F)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is TUFRCUVUYIQYOU-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-12(2)6-3-4-10(14)13-7-5-9(11)8-13/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 200.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(3-fluoropyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 177024160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).