methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate

C20H30N2O5 — CID 89088772

IUPACmethyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate
SMILESCCC(=O)N(c1ccccc1)C1(COOC)CCN(CCC(=O)OC)CC1
InChIInChI=1S/C20H30N2O5/c1-4-18(23)22(17-8-6-5-7-9-17)20(16-27-26-3)11-14-21(15-12-20)13-10-19(24)25-2/h5-9H,4,10-16H2,1-3H3
InChIKeyRJASRSROZAXTOT-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.41
Rot. Bonds9

About methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate

methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate (PubChem CID 89088772) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate
PubChem CID89088772
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Namemethyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate
SMILESCCC(=O)N(c1ccccc1)C1(COOC)CCN(CCC(=O)OC)CC1
InChIInChI=1S/C20H30N2O5/c1-4-18(23)22(17-8-6-5-7-9-17)20(16-27-26-3)11-14-21(15-12-20)13-10-19(24)25-2/h5-9H,4,10-16H2,1-3H3
InChIKeyRJASRSROZAXTOT-UHFFFAOYSA-N
XLogP2.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate (CID 89088772) is methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate is CCC(=O)N(c1ccccc1)C1(COOC)CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate?
The InChIKey is RJASRSROZAXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-4-18(23)22(17-8-6-5-7-9-17)20(16-27-26-3)11-14-21(15-12-20)13-10-19(24)25-2/h5-9H,4,10-16H2,1-3H3.
What are the key properties of methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate?
methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate has a molecular weight of 378.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate is sourced from PubChem (CID 89088772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).