2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde

C11H17NO2 — CID 22794035

IUPAC2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde
SMILESC=C[C@H]1CN(C(C)=O)CC[C@H]1CC=O
InChIInChI=1S/C11H17NO2/c1-3-10-8-12(9(2)14)6-4-11(10)5-7-13/h3,7,10-11H,1,4-6,8H2,2H3/t10-,11-/m0/s1
InChIKeyCLPBVNRAUFIESQ-QWRGUYRKSA-N
MW195.26 g/mol
LogP1.25
Rot. Bonds3

About 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde

2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde (PubChem CID 22794035) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde
PubChem CID22794035
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde
SMILESC=C[C@H]1CN(C(C)=O)CC[C@H]1CC=O
InChIInChI=1S/C11H17NO2/c1-3-10-8-12(9(2)14)6-4-11(10)5-7-13/h3,7,10-11H,1,4-6,8H2,2H3/t10-,11-/m0/s1
InChIKeyCLPBVNRAUFIESQ-QWRGUYRKSA-N
XLogP1.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde (CID 22794035) is 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde is C=C[C@H]1CN(C(C)=O)CC[C@H]1CC=O.
What is the InChIKey of 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde?
The InChIKey is CLPBVNRAUFIESQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-10-8-12(9(2)14)6-4-11(10)5-7-13/h3,7,10-11H,1,4-6,8H2,2H3/t10-,11-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde?
2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde has a molecular weight of 195.26 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-acetyl-3-ethenylpiperidin-4-yl]acetaldehyde is sourced from PubChem (CID 22794035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).