[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C23H22FNO4 — CID 8676972

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C23H22FNO4/c24-20-8-4-7-19(15-20)21(26)16-29-23(28)18-11-13-25(14-12-18)22(27)10-9-17-5-2-1-3-6-17/h1-10,15,18H,11-14,16H2/b10-9+
InChIKeyAMWZJTSEINKJOA-MDZDMXLPSA-N
MW395.43 g/mol
LogP3.50
Rot. Bonds6

About [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 8676972) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID8676972
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C23H22FNO4/c24-20-8-4-7-19(15-20)21(26)16-29-23(28)18-11-13-25(14-12-18)22(27)10-9-17-5-2-1-3-6-17/h1-10,15,18H,11-14,16H2/b10-9+
InChIKeyAMWZJTSEINKJOA-MDZDMXLPSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55320952
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 7991950
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55401757
pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 43009269
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31653002
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31728468

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 8676972) is [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is AMWZJTSEINKJOA-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H22FNO4/c24-20-8-4-7-19(15-20)21(26)16-29-23(28)18-11-13-25(14-12-18)22(27)10-9-17-5-2-1-3-6-17/h1-10,15,18H,11-14,16H2/b10-9+.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 8676972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).