(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one

C11H18FNO — CID 148833167

IUPAC(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one
SMILESCCCC(=O)/C=C/CN1CC[C@@H](F)C1
InChIInChI=1S/C11H18FNO/c1-2-4-11(14)5-3-7-13-8-6-10(12)9-13/h3,5,10H,2,4,6-9H2,1H3/b5-3+/t10-/m1/s1
InChIKeyOUBOVRBTQOIAPD-RXNUUUNCSA-N
MW199.27 g/mol
LogP1.96
Rot. Bonds5

About (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one

(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one (PubChem CID 148833167) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one
PubChem CID148833167
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one
SMILESCCCC(=O)/C=C/CN1CC[C@@H](F)C1
InChIInChI=1S/C11H18FNO/c1-2-4-11(14)5-3-7-13-8-6-10(12)9-13/h3,5,10H,2,4,6-9H2,1H3/b5-3+/t10-/m1/s1
InChIKeyOUBOVRBTQOIAPD-RXNUUUNCSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.96
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)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one?
The IUPAC name of (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one (CID 148833167) is (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one.
What is the SMILES notation for (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one?
The canonical SMILES for (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one is CCCC(=O)/C=C/CN1CC[C@@H](F)C1.
What is the InChIKey of (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one?
The InChIKey is OUBOVRBTQOIAPD-RXNUUUNCSA-N. The full InChI is InChI=1S/C11H18FNO/c1-2-4-11(14)5-3-7-13-8-6-10(12)9-13/h3,5,10H,2,4,6-9H2,1H3/b5-3+/t10-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one?
(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one has a molecular weight of 199.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one is sourced from PubChem (CID 148833167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).