methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate

C13H21NO3 — CID 155131372

IUPACmethyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
SMILESC=CC[C@]1(CCC(=O)OC)CCCN(C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-7-13(9-6-11(15)17-3)8-5-10-14(2)12(13)16/h4H,1,5-10H2,2-3H3/t13-/m1/s1
InChIKeyWQKWAOGAJLTDRT-CYBMUJFWSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds5

About methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate

methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate (PubChem CID 155131372) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
PubChem CID155131372
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
SMILESC=CC[C@]1(CCC(=O)OC)CCCN(C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-7-13(9-6-11(15)17-3)8-5-10-14(2)12(13)16/h4H,1,5-10H2,2-3H3/t13-/m1/s1
InChIKeyWQKWAOGAJLTDRT-CYBMUJFWSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate (CID 155131372) is methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate is C=CC[C@]1(CCC(=O)OC)CCCN(C)C1=O.
What is the InChIKey of methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
The InChIKey is WQKWAOGAJLTDRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-7-13(9-6-11(15)17-3)8-5-10-14(2)12(13)16/h4H,1,5-10H2,2-3H3/t13-/m1/s1.
What are the key properties of methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate?
methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate is sourced from PubChem (CID 155131372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).