methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate

C22H23NO3 — CID 108754898

IUPACmethyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c1-26-22(25)19-13-8-14-23(16-19)21(24)20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-7,9-12,15,19H,8,13-14,16H2,1H3/b20-15-
InChIKeyXMNFOCCEIUKUNR-HKWRFOASSA-N
MW349.43 g/mol
LogP3.64
Rot. Bonds4

About methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate

methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate (PubChem CID 108754898) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate
PubChem CID108754898
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Namemethyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c1-26-22(25)19-13-8-14-23(16-19)21(24)20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-7,9-12,15,19H,8,13-14,16H2,1H3/b20-15-
InChIKeyXMNFOCCEIUKUNR-HKWRFOASSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R)-1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylic acid
CID 92659285
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
1-(3,5-dimethylpiperidin-1-yl)-2,3-diphenylprop-2-en-1-one
CID 2938637
methyl 1-(2,3-dihydro-1H-indene-2-carbonyl)piperidine-3-carboxylate
CID 112531649
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
(Z)-1-[(2S)-2-methylpiperidin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 2186177
(Z)-1-(2-ethylpiperidin-1-yl)-2,3-diphenylprop-2-en-1-one
CID 6378625
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
1-(2,6-dimethylmorpholin-4-yl)-2,3-diphenylprop-2-en-1-one
CID 2939984
(Z)-1-(4-benzylpiperidin-1-yl)-2,3-diphenylprop-2-en-1-one
CID 6372372

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate (CID 108754898) is methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is XMNFOCCEIUKUNR-HKWRFOASSA-N. The full InChI is InChI=1S/C22H23NO3/c1-26-22(25)19-13-8-14-23(16-19)21(24)20(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-7,9-12,15,19H,8,13-14,16H2,1H3/b20-15-.
What are the key properties of methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate?
methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 108754898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).