methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate

C13H22FNO3 — CID 58778549

IUPACmethyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate
SMILESCOC(=O)/C=C/CCCOC[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C13H22FNO3/c1-15-9-11(14)8-12(15)10-18-7-5-3-4-6-13(16)17-2/h4,6,11-12H,3,5,7-10H2,1-2H3/b6-4+/t11-,12-/m0/s1
InChIKeyOIXLUGVTPPGSQL-JZYUNNQISA-N
MW259.32 g/mol
LogP1.55
Rot. Bonds7

About methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate

methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate (PubChem CID 58778549) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate
PubChem CID58778549
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Namemethyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate
SMILESCOC(=O)/C=C/CCCOC[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C13H22FNO3/c1-15-9-11(14)8-12(15)10-18-7-5-3-4-6-13(16)17-2/h4,6,11-12H,3,5,7-10H2,1-2H3/b6-4+/t11-,12-/m0/s1
InChIKeyOIXLUGVTPPGSQL-JZYUNNQISA-N
XLogP1.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate?
The IUPAC name of methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate (CID 58778549) is methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate.
What is the SMILES notation for methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate?
The canonical SMILES for methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate is COC(=O)/C=C/CCCOC[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate?
The InChIKey is OIXLUGVTPPGSQL-JZYUNNQISA-N. The full InChI is InChI=1S/C13H22FNO3/c1-15-9-11(14)8-12(15)10-18-7-5-3-4-6-13(16)17-2/h4,6,11-12H,3,5,7-10H2,1-2H3/b6-4+/t11-,12-/m0/s1.
What are the key properties of methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate?
methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate has a molecular weight of 259.32 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate is sourced from PubChem (CID 58778549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).