2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C19H26NO4+ — CID 167315167

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1
InChIInChI=1S/C19H25NO4/c1-14(21)23-17-7-4-15(5-8-17)6-9-18(22)24-19(2,3)16-10-12-20-13-11-16/h4-9,16,20H,10-13H2,1-3H3/p+1/b9-6+
InChIKeyKIPAAANZRWAEBG-RMKNXTFCSA-O
MW332.42 g/mol
LogP1.92
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 167315167) has the molecular formula C19H26NO4+ and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID167315167
Molecular FormulaC19H26NO4+
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1
InChIInChI=1S/C19H25NO4/c1-14(21)23-17-7-4-15(5-8-17)6-9-18(22)24-19(2,3)16-10-12-20-13-11-16/h4-9,16,20H,10-13H2,1-3H3/p+1/b9-6+
InChIKeyKIPAAANZRWAEBG-RMKNXTFCSA-O
XLogP1.92
TPSA69.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 167314878
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 167316288
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 167315223
2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155075688
2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
CID 155605294
2-piperidin-4-ylpropan-2-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 155075389
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
CID 86623314
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 167315528

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 167315167) is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is KIPAAANZRWAEBG-RMKNXTFCSA-O. The full InChI is InChI=1S/C19H25NO4/c1-14(21)23-17-7-4-15(5-8-17)6-9-18(22)24-19(2,3)16-10-12-20-13-11-16/h4-9,16,20H,10-13H2,1-3H3/p+1/b9-6+.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 332.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 167315167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).