1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine

C19H29FN2O — CID 44592098

IUPAC1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine
SMILESF[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C19H29FN2O/c20-18-9-13-22(16-18)15-17-5-7-19(8-6-17)23-14-4-12-21-10-2-1-3-11-21/h5-8,18H,1-4,9-16H2/t18-/m0/s1
InChIKeyCNANVGDNJVODAU-SFHVURJKSA-N
MW320.45 g/mol
LogP3.49
Rot. Bonds7

About 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine

1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine (PubChem CID 44592098) has the molecular formula C19H29FN2O and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine
PubChem CID44592098
Molecular FormulaC19H29FN2O
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Name1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine
SMILESF[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C19H29FN2O/c20-18-9-13-22(16-18)15-17-5-7-19(8-6-17)23-14-4-12-21-10-2-1-3-11-21/h5-8,18H,1-4,9-16H2/t18-/m0/s1
InChIKeyCNANVGDNJVODAU-SFHVURJKSA-N
XLogP3.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
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 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine (CID 44592098) is 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine is F[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1.
What is the InChIKey of 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine?
The InChIKey is CNANVGDNJVODAU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29FN2O/c20-18-9-13-22(16-18)15-17-5-7-19(8-6-17)23-14-4-12-21-10-2-1-3-11-21/h5-8,18H,1-4,9-16H2/t18-/m0/s1.
What are the key properties of 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine?
1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine has a molecular weight of 320.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenoxy]propyl]piperidine is sourced from PubChem (CID 44592098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).