2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one

C13H24FNO — CID 130436504

IUPAC2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one
SMILESCCCCCC(CC)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C13H24FNO/c1-3-5-6-7-10(4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+/m1/s1
InChIKeyJDLLHIDTIHBSDZ-SAIIYOCFSA-N
MW229.34 g/mol
LogP2.86
Rot. Bonds7

About 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one

2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one (PubChem CID 130436504) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one
PubChem CID130436504
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one
SMILESCCCCCC(CC)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C13H24FNO/c1-3-5-6-7-10(4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+/m1/s1
InChIKeyJDLLHIDTIHBSDZ-SAIIYOCFSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one?
The IUPAC name of 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one (CID 130436504) is 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one.
What is the SMILES notation for 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one?
The canonical SMILES for 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one is CCCCCC(CC)C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one?
The InChIKey is JDLLHIDTIHBSDZ-SAIIYOCFSA-N. The full InChI is InChI=1S/C13H24FNO/c1-3-5-6-7-10(4-2)13(16)12-8-11(14)9-15-12/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+/m1/s1.
What are the key properties of 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one?
2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one has a molecular weight of 229.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]heptan-1-one is sourced from PubChem (CID 130436504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).