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

C12H22FNO3 — CID 58778912

IUPACmethyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
SMILESCOC(=O)CCCCCOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C12H22FNO3/c1-16-12(15)5-3-2-4-6-17-9-11-7-10(13)8-14-11/h10-11,14H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyLCPZXZONPCNYMF-QWRGUYRKSA-N
MW247.31 g/mol
LogP1.44
Rot. Bonds8

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

methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate (PubChem CID 58778912) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
PubChem CID58778912
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Namemethyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
SMILESCOC(=O)CCCCCOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C12H22FNO3/c1-16-12(15)5-3-2-4-6-17-9-11-7-10(13)8-14-11/h10-11,14H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyLCPZXZONPCNYMF-QWRGUYRKSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.44
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 methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
The IUPAC name of methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate (CID 58778912) is methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate.
What is the SMILES notation for methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
The canonical SMILES for methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate is COC(=O)CCCCCOC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
The InChIKey is LCPZXZONPCNYMF-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-16-12(15)5-3-2-4-6-17-9-11-7-10(13)8-14-11/h10-11,14H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate?
methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate has a molecular weight of 247.31 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate is sourced from PubChem (CID 58778912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).