[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C24H27NO4 — CID 8004505

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OCC(=O)N2CCCC[C@@H]2C)c2ccccc2)c1
InChIInChI=1S/C24H27NO4/c1-18-9-6-7-14-25(18)23(26)17-29-24(27)22(20-11-4-3-5-12-20)16-19-10-8-13-21(15-19)28-2/h3-5,8,10-13,15-16,18H,6-7,9,14,17H2,1-2H3/b22-16+/t18-/m0/s1
InChIKeyBVZCYHMDTODSKW-RMDTYCCRSA-N
MW393.48 g/mol
LogP4.18
Rot. Bonds6

About [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 8004505) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID8004505
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OCC(=O)N2CCCC[C@@H]2C)c2ccccc2)c1
InChIInChI=1S/C24H27NO4/c1-18-9-6-7-14-25(18)23(26)17-29-24(27)22(20-11-4-3-5-12-20)16-19-10-8-13-21(15-19)28-2/h3-5,8,10-13,15-16,18H,6-7,9,14,17H2,1-2H3/b22-16+/t18-/m0/s1
InChIKeyBVZCYHMDTODSKW-RMDTYCCRSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953731
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
(Z)-1-[(2S)-2-methylpiperidin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 2186177
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610042
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448224
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4201936
(2-chlorophenyl)methyl (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 2435461
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 92945293
(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 11947645
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4834788

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 8004505) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(/C=C(/C(=O)OCC(=O)N2CCCC[C@@H]2C)c2ccccc2)c1.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is BVZCYHMDTODSKW-RMDTYCCRSA-N. The full InChI is InChI=1S/C24H27NO4/c1-18-9-6-7-14-25(18)23(26)17-29-24(27)22(20-11-4-3-5-12-20)16-19-10-8-13-21(15-19)28-2/h3-5,8,10-13,15-16,18H,6-7,9,14,17H2,1-2H3/b22-16+/t18-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 8004505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).