(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine

C11H21N — CID 178147290

IUPAC(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine
SMILESC/C=C(/C)[C@@H]1CCN(C)C[C@H]1C
InChIInChI=1S/C11H21N/c1-5-9(2)11-6-7-12(4)8-10(11)3/h5,10-11H,6-8H2,1-4H3/b9-5-/t10-,11+/m1/s1
InChIKeyYSFWMBXMRILRDP-NVIAFKCQSA-N
MW167.30 g/mol
LogP2.54
Rot. Bonds1

About (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine

(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine (PubChem CID 178147290) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine.

Molecular Properties

Compound Name(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine
PubChem CID178147290
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine
SMILESC/C=C(/C)[C@@H]1CCN(C)C[C@H]1C
InChIInChI=1S/C11H21N/c1-5-9(2)11-6-7-12(4)8-10(11)3/h5,10-11H,6-8H2,1-4H3/b9-5-/t10-,11+/m1/s1
InChIKeyYSFWMBXMRILRDP-NVIAFKCQSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylpiperidine-4-carboxamide;ethane
CID 166075774
ethane;1,3,4-trimethylpiperidine
CID 142222872
(3S,4R)-1,3,4-trimethylpiperidine
CID 14454424
1,3,4-trimethylpiperidine
CID 14454423
(3R)-1,3-dimethylpyrrolidine;ethane
CID 90814408
(1,3-dimethylpiperidin-4-yl) acetate
CID 20696711
(3R)-1,3-dimethylpyrrolidine
CID 58412242
(3R,4R)-1,3-dimethylpiperidin-4-amine
CID 98186941
[(3S,4S)-1,3-dimethylpiperidin-4-yl]methanol
CID 59049778
[(3S,4R)-1,3-dimethylpiperidin-4-yl]methanol
CID 59049775
1,3-dimethylpiperidin-4-amine;ethane;molecular hydrogen
CID 176946053
1,3-dimethylpiperidin-4-amine;dihydrochloride
CID 53407082

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine?
The IUPAC name of (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine (CID 178147290) is (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine.
What is the SMILES notation for (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine?
The canonical SMILES for (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine is C/C=C(/C)[C@@H]1CCN(C)C[C@H]1C.
What is the InChIKey of (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine?
The InChIKey is YSFWMBXMRILRDP-NVIAFKCQSA-N. The full InChI is InChI=1S/C11H21N/c1-5-9(2)11-6-7-12(4)8-10(11)3/h5,10-11H,6-8H2,1-4H3/b9-5-/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine?
(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine has a molecular weight of 167.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine is sourced from PubChem (CID 178147290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).