(3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine

C15H20FNO — CID 89096563

IUPAC(3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine
SMILESC=C(F)/C=C(\c1occc1C)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C15H20FNO/c1-10-5-7-18-15(10)14(8-12(3)16)13-4-6-17-9-11(13)2/h5,7-8,11,13,17H,3-4,6,9H2,1-2H3/b14-8-/t11-,13+/m1/s1
InChIKeyPMNFXTBFARXHNK-HRQBQTGPSA-N
MW249.33 g/mol
LogP3.70
Rot. Bonds3

About (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine

(3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine (PubChem CID 89096563) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine
PubChem CID89096563
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine
SMILESC=C(F)/C=C(\c1occc1C)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C15H20FNO/c1-10-5-7-18-15(10)14(8-12(3)16)13-4-6-17-9-11(13)2/h5,7-8,11,13,17H,3-4,6,9H2,1-2H3/b14-8-/t11-,13+/m1/s1
InChIKeyPMNFXTBFARXHNK-HRQBQTGPSA-N
XLogP3.70
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine?
The IUPAC name of (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine (CID 89096563) is (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine.
What is the SMILES notation for (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine?
The canonical SMILES for (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine is C=C(F)/C=C(\c1occc1C)[C@H]1CCNC[C@H]1C.
What is the InChIKey of (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine?
The InChIKey is PMNFXTBFARXHNK-HRQBQTGPSA-N. The full InChI is InChI=1S/C15H20FNO/c1-10-5-7-18-15(10)14(8-12(3)16)13-4-6-17-9-11(13)2/h5,7-8,11,13,17H,3-4,6,9H2,1-2H3/b14-8-/t11-,13+/m1/s1.
What are the key properties of (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine?
(3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine has a molecular weight of 249.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1Z)-3-fluoro-1-(3-methylfuran-2-yl)buta-1,3-dienyl]-3-methylpiperidine is sourced from PubChem (CID 89096563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).