(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide

C14H15FN2O3 — CID 110007435

IUPAC(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1CC[C@H](O)C1)Nc1ccc(F)cc1
InChIInChI=1S/C14H15FN2O3/c15-10-1-3-11(4-2-10)16-13(19)5-6-14(20)17-8-7-12(18)9-17/h1-6,12,18H,7-9H2,(H,16,19)/b6-5+/t12-/m0/s1
InChIKeyZESFJCZMHOHAJQ-FYJFLYSWSA-N
MW278.28 g/mol
LogP0.91
Rot. Bonds3

About (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide

(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide (PubChem CID 110007435) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide
PubChem CID110007435
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)N1CC[C@H](O)C1)Nc1ccc(F)cc1
InChIInChI=1S/C14H15FN2O3/c15-10-1-3-11(4-2-10)16-13(19)5-6-14(20)17-8-7-12(18)9-17/h1-6,12,18H,7-9H2,(H,16,19)/b6-5+/t12-/m0/s1
InChIKeyZESFJCZMHOHAJQ-FYJFLYSWSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.91
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-methylmorpholin-4-yl)-4-oxobut-2-enamide
CID 51105577
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(4-fluorophenyl)-4-oxobut-2-enamide
CID 110009436
(E)-N-(4-fluorophenyl)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-oxobut-2-enamide
CID 110007910
N-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 55130773
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
(E)-N-(4-fluorophenyl)-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-oxobut-2-enamide
CID 110009870
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743
N-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 62918779
N-(4-fluorophenyl)-4-sulfanylpiperidine-1-carboxamide
CID 123534187
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide (CID 110007435) is (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide is O=C(/C=C/C(=O)N1CC[C@H](O)C1)Nc1ccc(F)cc1.
What is the InChIKey of (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide?
The InChIKey is ZESFJCZMHOHAJQ-FYJFLYSWSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-10-1-3-11(4-2-10)16-13(19)5-6-14(20)17-8-7-12(18)9-17/h1-6,12,18H,7-9H2,(H,16,19)/b6-5+/t12-/m0/s1.
What are the key properties of (E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide?
(E)-N-(4-fluorophenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide has a molecular weight of 278.28 g/mol, XLogP of 0.91, 3 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-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobut-2-enamide is sourced from PubChem (CID 110007435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).