(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one

C9H14FNO — CID 177230934

IUPAC(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C9H14FNO/c1-7(12)3-4-9-5-8(10)6-11(9)2/h3-4,8-9H,5-6H2,1-2H3/b4-3+/t8-,9+/m0/s1
InChIKeyKFQIAGVVUIFQCZ-DXMIZCBPSA-N
MW171.22 g/mol
LogP1.17
Rot. Bonds2

About (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one

(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 177230934) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one
PubChem CID177230934
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C9H14FNO/c1-7(12)3-4-9-5-8(10)6-11(9)2/h3-4,8-9H,5-6H2,1-2H3/b4-3+/t8-,9+/m0/s1
InChIKeyKFQIAGVVUIFQCZ-DXMIZCBPSA-N
XLogP1.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one (CID 177230934) is (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one is CC(=O)/C=C/[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is KFQIAGVVUIFQCZ-DXMIZCBPSA-N. The full InChI is InChI=1S/C9H14FNO/c1-7(12)3-4-9-5-8(10)6-11(9)2/h3-4,8-9H,5-6H2,1-2H3/b4-3+/t8-,9+/m0/s1.
What are the key properties of (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one?
(E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 171.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 177230934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).