3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol

C9H18FNO2 — CID 58778737

IUPAC3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol
SMILESCN1C[C@@H](F)C[C@H]1COCCCO
InChIInChI=1S/C9H18FNO2/c1-11-6-8(10)5-9(11)7-13-4-2-3-12/h8-9,12H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyMPKYVCWOTMBTHT-IUCAKERBSA-N
MW191.25 g/mol
LogP0.43
Rot. Bonds5

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

3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol (PubChem CID 58778737) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol
PubChem CID58778737
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Name3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol
SMILESCN1C[C@@H](F)C[C@H]1COCCCO
InChIInChI=1S/C9H18FNO2/c1-11-6-8(10)5-9(11)7-13-4-2-3-12/h8-9,12H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyMPKYVCWOTMBTHT-IUCAKERBSA-N
XLogP0.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol (CID 58778737) is 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol is CN1C[C@@H](F)C[C@H]1COCCCO.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol?
The InChIKey is MPKYVCWOTMBTHT-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-11-6-8(10)5-9(11)7-13-4-2-3-12/h8-9,12H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol?
3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol has a molecular weight of 191.25 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propan-1-ol is sourced from PubChem (CID 58778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).