6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate

C11H19FNO3- — CID 86760352

IUPAC6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
SMILESO=C([O-])CCCCCOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C11H20FNO3/c12-9-6-10(13-7-9)8-16-5-3-1-2-4-11(14)15/h9-10,13H,1-8H2,(H,14,15)/p-1/t9-,10-/m0/s1
InChIKeyLJINTZYCTRPOKO-UWVGGRQHSA-M
MW232.27 g/mol
LogP0.01
Rot. Bonds8

About 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate

6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate (PubChem CID 86760352) has the molecular formula C11H19FNO3- and a molecular weight of 232.27 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
PubChem CID86760352
Molecular FormulaC11H19FNO3-
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC Name6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
SMILESO=C([O-])CCCCCOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C11H20FNO3/c12-9-6-10(13-7-9)8-16-5-3-1-2-4-11(14)15/h9-10,13H,1-8H2,(H,14,15)/p-1/t9-,10-/m0/s1
InChIKeyLJINTZYCTRPOKO-UWVGGRQHSA-M
XLogP0.01
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
The IUPAC name of 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate (CID 86760352) is 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
The canonical SMILES for 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate is O=C([O-])CCCCCOC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
The InChIKey is LJINTZYCTRPOKO-UWVGGRQHSA-M. The full InChI is InChI=1S/C11H20FNO3/c12-9-6-10(13-7-9)8-16-5-3-1-2-4-11(14)15/h9-10,13H,1-8H2,(H,14,15)/p-1/t9-,10-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate has a molecular weight of 232.27 g/mol, XLogP of 0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate is sourced from PubChem (CID 86760352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).