(3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine

C13H22FNO — CID 163400268

IUPAC(3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine
SMILESCCC#CCO[C@H]1CCN(CCC)C[C@H]1F
InChIInChI=1S/C13H22FNO/c1-3-5-6-10-16-13-7-9-15(8-4-2)11-12(13)14/h12-13H,3-4,7-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyPGZNGYPRYMWMTM-OLZOCXBDSA-N
MW227.32 g/mol
LogP2.24
Rot. Bonds4

About (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine

(3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine (PubChem CID 163400268) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine
PubChem CID163400268
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine
SMILESCCC#CCO[C@H]1CCN(CCC)C[C@H]1F
InChIInChI=1S/C13H22FNO/c1-3-5-6-10-16-13-7-9-15(8-4-2)11-12(13)14/h12-13H,3-4,7-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyPGZNGYPRYMWMTM-OLZOCXBDSA-N
XLogP2.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine?
The IUPAC name of (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine (CID 163400268) is (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine.
What is the SMILES notation for (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine?
The canonical SMILES for (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine is CCC#CCO[C@H]1CCN(CCC)C[C@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine?
The InChIKey is PGZNGYPRYMWMTM-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H22FNO/c1-3-5-6-10-16-13-7-9-15(8-4-2)11-12(13)14/h12-13H,3-4,7-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine?
(3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine has a molecular weight of 227.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-pent-2-ynoxy-1-propylpiperidine is sourced from PubChem (CID 163400268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).