methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate

C10H18FNO3 — CID 58778674

IUPACmethyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C10H18FNO3/c1-12-6-8(11)5-9(12)7-15-4-3-10(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXOKTZOVTHNABGU-IUCAKERBSA-N
MW219.26 g/mol
LogP0.61
Rot. Bonds5

About methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate

methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate (PubChem CID 58778674) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate
PubChem CID58778674
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C10H18FNO3/c1-12-6-8(11)5-9(12)7-15-4-3-10(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXOKTZOVTHNABGU-IUCAKERBSA-N
XLogP0.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.61
H-Bond Donors ≤ 50
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 methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate?
The IUPAC name of methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate (CID 58778674) is methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate is COC(=O)CCOC[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate?
The InChIKey is XOKTZOVTHNABGU-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-12-6-8(11)5-9(12)7-15-4-3-10(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate?
methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 219.26 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 58778674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).