methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate

C12H22FNO3 — CID 58778727

IUPACmethyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate
SMILESCOC(=O)CCCCOC[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C12H22FNO3/c1-14-8-10(13)7-11(14)9-17-6-4-3-5-12(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyATHRENKKYSJCBQ-QWRGUYRKSA-N
MW247.31 g/mol
LogP1.39
Rot. Bonds7

About methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate

methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate (PubChem CID 58778727) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate
PubChem CID58778727
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Namemethyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate
SMILESCOC(=O)CCCCOC[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C12H22FNO3/c1-14-8-10(13)7-11(14)9-17-6-4-3-5-12(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyATHRENKKYSJCBQ-QWRGUYRKSA-N
XLogP1.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.39
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 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate?
The IUPAC name of methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate (CID 58778727) is methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate.
What is the SMILES notation for methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate?
The canonical SMILES for methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate is COC(=O)CCCCOC[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate?
The InChIKey is ATHRENKKYSJCBQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-14-8-10(13)7-11(14)9-17-6-4-3-5-12(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate?
methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate has a molecular weight of 247.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pentanoate is sourced from PubChem (CID 58778727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).