(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide

C17H21FN2O3 — CID 110007910

IUPAC(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide
SMILESCC(C)(O)C1CCCN1C(=O)/C=C/C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O3/c1-17(2,23)14-4-3-11-20(14)16(22)10-9-15(21)19-13-7-5-12(18)6-8-13/h5-10,14,23H,3-4,11H2,1-2H3,(H,19,21)/b10-9+
InChIKeyMNPXESRKUBXTKY-MDZDMXLPSA-N
MW320.36 g/mol
LogP2.08
Rot. Bonds4

About (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide

(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide (PubChem CID 110007910) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide
PubChem CID110007910
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide
SMILESCC(C)(O)C1CCCN1C(=O)/C=C/C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O3/c1-17(2,23)14-4-3-11-20(14)16(22)10-9-15(21)19-13-7-5-12(18)6-8-13/h5-10,14,23H,3-4,11H2,1-2H3,(H,19,21)/b10-9+
InChIKeyMNPXESRKUBXTKY-MDZDMXLPSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide
CID 110009870
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide
CID 110007435
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
(E)-N-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)-4-oxobut-2-enamide
CID 51105577
(2R)-2-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445811
(2-fluorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175350833
N-[2-(cyclopropylmethoxy)-4-fluorophenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 75397395
(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide
CID 110009436
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide (CID 110007910) is (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide is CC(C)(O)C1CCCN1C(=O)/C=C/C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide?
The InChIKey is MNPXESRKUBXTKY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-17(2,23)14-4-3-11-20(14)16(22)10-9-15(21)19-13-7-5-12(18)6-8-13/h5-10,14,23H,3-4,11H2,1-2H3,(H,19,21)/b10-9+.
What are the key properties of (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide?
(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide has a molecular weight of 320.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 110007910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).