ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

C19H24FNO3 — CID 25365354

IUPACethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESC=CCC(=O)N1CCC[C@](Cc2ccccc2F)(C(=O)OCC)C1
InChIInChI=1S/C19H24FNO3/c1-3-8-17(22)21-12-7-11-19(14-21,18(23)24-4-2)13-15-9-5-6-10-16(15)20/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3/t19-/m1/s1
InChIKeyAYFXEMZABWYIKI-LJQANCHMSA-N
MW333.40 g/mol
LogP3.12
Rot. Bonds6

About ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 25365354) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID25365354
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Nameethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESC=CCC(=O)N1CCC[C@](Cc2ccccc2F)(C(=O)OCC)C1
InChIInChI=1S/C19H24FNO3/c1-3-8-17(22)21-12-7-11-19(14-21,18(23)24-4-2)13-15-9-5-6-10-16(15)20/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3/t19-/m1/s1
InChIKeyAYFXEMZABWYIKI-LJQANCHMSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
CID 42095294
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757
ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidine-3-carboxylate
CID 45202817
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594730
ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
CID 45209639
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 25368919

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (CID 25365354) is ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is C=CCC(=O)N1CCC[C@](Cc2ccccc2F)(C(=O)OCC)C1.
What is the InChIKey of ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is AYFXEMZABWYIKI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-3-8-17(22)21-12-7-11-19(14-21,18(23)24-4-2)13-15-9-5-6-10-16(15)20/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 333.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25365354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).