(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine

C13H22FNO — CID 169213752

IUPAC(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine
SMILESCCN1CC[C@@H](OCC#CC(C)C)[C@@H](F)C1
InChIInChI=1S/C13H22FNO/c1-4-15-8-7-13(12(14)10-15)16-9-5-6-11(2)3/h11-13H,4,7-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyZVBMUHNJUSQOLY-QWHCGFSZSA-N
MW227.32 g/mol
LogP2.09
Rot. Bonds3

About (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine

(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine (PubChem CID 169213752) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine.

Molecular Properties

Compound Name(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine
PubChem CID169213752
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine
SMILESCCN1CC[C@@H](OCC#CC(C)C)[C@@H](F)C1
InChIInChI=1S/C13H22FNO/c1-4-15-8-7-13(12(14)10-15)16-9-5-6-11(2)3/h11-13H,4,7-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyZVBMUHNJUSQOLY-QWHCGFSZSA-N
XLogP2.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-ethyl-3-fluoro-N-propan-2-ylpiperidin-4-amine
CID 172535668
(3S,4R)-1-ethyl-3-fluoropiperidin-4-ol
CID 67202820
1-ethyl-3-fluoropiperidin-4-ol
CID 58266532
ethane;1-[4-[(4-ethoxy-3-fluoropiperidin-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 156707654
methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane
CID 178104354
ethane;1-ethyl-4-(3-methylbut-1-ynyl)piperidine
CID 154671858
(3R)-3-(difluoromethyl)-1-ethylpyrrolidine
CID 130339062
(3S)-1-ethylpyrrolidin-3-amine
CID 10678211
1-[4-[3-fluoro-1-(2-methylpropyl)piperidin-4-yl]oxypiperidin-1-yl]-2-methylpropan-1-one
CID 156707530
N,N-dimethyl-1-(4-methylpent-2-ynyl)piperidin-4-amine
CID 58949437
(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-ol
CID 176977042
(3R,4S)-4-ethoxy-3-fluoro-1-(oxolan-3-yl)piperidine
CID 135291777

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine?
The IUPAC name of (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine (CID 169213752) is (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine.
What is the SMILES notation for (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine?
The canonical SMILES for (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine is CCN1CC[C@@H](OCC#CC(C)C)[C@@H](F)C1.
What is the InChIKey of (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine?
The InChIKey is ZVBMUHNJUSQOLY-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22FNO/c1-4-15-8-7-13(12(14)10-15)16-9-5-6-11(2)3/h11-13H,4,7-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine?
(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine has a molecular weight of 227.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine is sourced from PubChem (CID 169213752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).