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

C24H27NO4 — CID 7448237

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)N1CCC[C@@H](C)C1)c1ccccc1
InChIInChI=1S/C24H27NO4/c1-18-9-8-14-25(16-18)23(26)17-29-24(27)21(19-10-4-3-5-11-19)15-20-12-6-7-13-22(20)28-2/h3-7,10-13,15,18H,8-9,14,16-17H2,1-2H3/b21-15+/t18-/m1/s1
InChIKeyNSHJFSPHZFAYJN-ISPGYRLHSA-N
MW393.48 g/mol
LogP4.04
Rot. Bonds6

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

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 7448237) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID7448237
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)N1CCC[C@@H](C)C1)c1ccccc1
InChIInChI=1S/C24H27NO4/c1-18-9-8-14-25(16-18)23(26)17-29-24(27)21(19-10-4-3-5-11-19)15-20-12-6-7-13-22(20)28-2/h3-7,10-13,15,18H,8-9,14,16-17H2,1-2H3/b21-15+/t18-/m1/s1
InChIKeyNSHJFSPHZFAYJN-ISPGYRLHSA-N
XLogP4.04
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 ≤ 54.04
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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3958330
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448218
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4201936
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448224
(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
CID 46538687
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819801
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4874973

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 7448237) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)N1CCC[C@@H](C)C1)c1ccccc1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is NSHJFSPHZFAYJN-ISPGYRLHSA-N. The full InChI is InChI=1S/C24H27NO4/c1-18-9-8-14-25(16-18)23(26)17-29-24(27)21(19-10-4-3-5-11-19)15-20-12-6-7-13-22(20)28-2/h3-7,10-13,15,18H,8-9,14,16-17H2,1-2H3/b21-15+/t18-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 7448237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).