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

C9H14FNO — CID 167216031

IUPAC(E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCC(=O)/C(F)=C\[C@@H]1CCCN1C
InChIInChI=1S/C9H14FNO/c1-7(12)9(10)6-8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/b9-6+/t8-/m0/s1
InChIKeyBLKSVWKXPLYETN-CYXIBPNKSA-N
MW171.22 g/mol
LogP1.52
Rot. Bonds2

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

(E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 167216031) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
PubChem CID167216031
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name(E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCC(=O)/C(F)=C\[C@@H]1CCCN1C
InChIInChI=1S/C9H14FNO/c1-7(12)9(10)6-8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/b9-6+/t8-/m0/s1
InChIKeyBLKSVWKXPLYETN-CYXIBPNKSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', '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)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one (CID 167216031) is (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one is CC(=O)/C(F)=C\[C@@H]1CCCN1C.
What is the InChIKey of (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is BLKSVWKXPLYETN-CYXIBPNKSA-N. The full InChI is InChI=1S/C9H14FNO/c1-7(12)9(10)6-8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/b9-6+/t8-/m0/s1.
What are the key properties of (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
(E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 171.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 167216031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).