(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one

C8H12FNO — CID 177231878

IUPAC(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@H]1C[C@H](F)CN1
InChIInChI=1S/C8H12FNO/c1-6(11)2-3-8-4-7(9)5-10-8/h2-3,7-8,10H,4-5H2,1H3/b3-2+/t7-,8-/m0/s1
InChIKeyZMMAWPQNJGDDSD-HZIBQTDNSA-N
MW157.19 g/mol
LogP0.83
Rot. Bonds2

About (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one

(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one (PubChem CID 177231878) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one
PubChem CID177231878
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@H]1C[C@H](F)CN1
InChIInChI=1S/C8H12FNO/c1-6(11)2-3-8-4-7(9)5-10-8/h2-3,7-8,10H,4-5H2,1H3/b3-2+/t7-,8-/m0/s1
InChIKeyZMMAWPQNJGDDSD-HZIBQTDNSA-N
XLogP0.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.83
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)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
CID 167216031
2-Fluoro-3-pyrrolidin-2-ylprop-2-enamide
CID 169230673
(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
CID 170299342
5-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one
CID 173521870
(E)-1-(4-fluoropyrrolidin-2-yl)but-2-en-1-one
CID 177054869
(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one
CID 177230454
(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one
CID 177230934
(E)-5-(4,4-difluoropyrrolidin-2-yl)pent-3-en-2-one
CID 177231005
(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
CID 177231188
(E)-4-(4-fluoropyrrolidin-2-yl)but-3-en-2-one
CID 177231272
(E)-4-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one
CID 177231280
(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one
CID 177231343

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one (CID 177231878) is (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one is CC(=O)/C=C/[C@H]1C[C@H](F)CN1.
What is the InChIKey of (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is ZMMAWPQNJGDDSD-HZIBQTDNSA-N. The full InChI is InChI=1S/C8H12FNO/c1-6(11)2-3-8-4-7(9)5-10-8/h2-3,7-8,10H,4-5H2,1H3/b3-2+/t7-,8-/m0/s1.
What are the key properties of (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one?
(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 157.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 177231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).