methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate

C9H16FNO3 — CID 58778406

IUPACmethyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H16FNO3/c1-13-9(12)2-3-14-6-8-4-7(10)5-11-8/h7-8,11H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyNYPMZBIIBLTBIT-YUMQZZPRSA-N
MW205.23 g/mol
LogP0.27
Rot. Bonds5

About methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate

methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate (PubChem CID 58778406) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate
PubChem CID58778406
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate
SMILESCOC(=O)CCOC[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H16FNO3/c1-13-9(12)2-3-14-6-8-4-7(10)5-11-8/h7-8,11H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyNYPMZBIIBLTBIT-YUMQZZPRSA-N
XLogP0.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.27
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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Related Compounds

Methyl 6-[(4-fluoropyrrolidin-2-yl)methoxy]hexanoate
CID 17859474
methyl 5-((2S,4S)-4-fluoro-2-pyrrolidinylmethoxy)pentanoate
CID 58778388
methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate
CID 58778674
methyl 6-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]hexanoate
CID 58778912
1-Fluorobutyl pyrrolidine-2-carboxylate
CID 69953238
6-((2S,4S)-4-fluoro-2-pyrrolidinylmethoxy)hexanoate
CID 86760352
butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-2-carboxylate
CID 126670559
(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid
CID 154936207
(2S)-2-amino-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid
CID 154936210
(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid
CID 154936293
methyl 2-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]propanoate
CID 162750253
methyl 2-fluoro-3-[[(2S)-pyrrolidin-2-yl]methoxy]propanoate
CID 162751162

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate?
The IUPAC name of methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate (CID 58778406) is methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate is COC(=O)CCOC[C@@H]1C[C@H](F)CN1.
What is the InChIKey of methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate?
The InChIKey is NYPMZBIIBLTBIT-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-13-9(12)2-3-14-6-8-4-7(10)5-11-8/h7-8,11H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate?
methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 205.23 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 58778406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).