(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride

C9H12FN3O3 — CID 155426067

IUPAC(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride
SMILESNC(=O)[C@@H]1C[C@H](N)CN1C(=O)/C=C/C(=O)F
InChIInChI=1S/C9H12FN3O3/c10-7(14)1-2-8(15)13-4-5(11)3-6(13)9(12)16/h1-2,5-6H,3-4,11H2,(H2,12,16)/b2-1+/t5-,6-/m0/s1
InChIKeyJBMURIDPJGOLBG-ZELZYMQXSA-N
MW229.21 g/mol
LogP-1.55
Rot. Bonds3

About (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride

(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride (PubChem CID 155426067) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride.

Molecular Properties

Compound Name(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride
PubChem CID155426067
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride
SMILESNC(=O)[C@@H]1C[C@H](N)CN1C(=O)/C=C/C(=O)F
InChIInChI=1S/C9H12FN3O3/c10-7(14)1-2-8(15)13-4-5(11)3-6(13)9(12)16/h1-2,5-6H,3-4,11H2,(H2,12,16)/b2-1+/t5-,6-/m0/s1
InChIKeyJBMURIDPJGOLBG-ZELZYMQXSA-N
XLogP-1.55
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride?
The IUPAC name of (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride (CID 155426067) is (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride.
What is the SMILES notation for (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride?
The canonical SMILES for (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride is NC(=O)[C@@H]1C[C@H](N)CN1C(=O)/C=C/C(=O)F.
What is the InChIKey of (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride?
The InChIKey is JBMURIDPJGOLBG-ZELZYMQXSA-N. The full InChI is InChI=1S/C9H12FN3O3/c10-7(14)1-2-8(15)13-4-5(11)3-6(13)9(12)16/h1-2,5-6H,3-4,11H2,(H2,12,16)/b2-1+/t5-,6-/m0/s1.
What are the key properties of (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride?
(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride has a molecular weight of 229.21 g/mol, XLogP of -1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride is sourced from PubChem (CID 155426067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).