1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one

C12H21NO — CID 11830334

IUPAC1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one
SMILESC=C[C@H]1[C@H](CC)CCCN1C(=O)CC
InChIInChI=1S/C12H21NO/c1-4-10-8-7-9-13(11(10)5-2)12(14)6-3/h5,10-11H,2,4,6-9H2,1,3H3/t10-,11+/m1/s1
InChIKeyGIOPOXBOOHIUHP-MNOVXSKESA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds3

About 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one

1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one (PubChem CID 11830334) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one
PubChem CID11830334
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one
SMILESC=C[C@H]1[C@H](CC)CCCN1C(=O)CC
InChIInChI=1S/C12H21NO/c1-4-10-8-7-9-13(11(10)5-2)12(14)6-3/h5,10-11H,2,4,6-9H2,1,3H3/t10-,11+/m1/s1
InChIKeyGIOPOXBOOHIUHP-MNOVXSKESA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
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

AI 3-37220
CID 90567
SS-220
CID 40579125
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CID 12115256
1-Methyl-3-prop-2-enylpiperidin-2-one
CID 15013936
1-Methyl-3-pent-4-enylpiperidin-2-one
CID 11789834
N,N-di(propan-2-yl)cyclohex-3-ene-1-carboxamide
CID 13197542
1-Methyl-3,3-bis(prop-2-enyl)piperidin-2-one
CID 86255490
1-[(2R,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one
CID 134872032
1-(4-Pent-4-enylpiperidin-1-yl)ethanone
CID 162403313
1-(3-Cyclohexen-1-ylcarbonyl)-3-methylpiperidine
CID 3052996
2-Methyl-1-((6-methyl-3-cyclohexen-1-yl)carbonyl)piperidine
CID 3053000
5Zqf38zdc8
CID 40578900

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one (CID 11830334) is 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one is C=C[C@H]1[C@H](CC)CCCN1C(=O)CC.
What is the InChIKey of 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one?
The InChIKey is GIOPOXBOOHIUHP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO/c1-4-10-8-7-9-13(11(10)5-2)12(14)6-3/h5,10-11H,2,4,6-9H2,1,3H3/t10-,11+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one?
1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 11830334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).