1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid

C19H25NO4 — CID 97233581

IUPAC1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC=CCCO[C@@H](C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C19H25NO4/c1-3-4-14-24-15(2)17(21)20-12-10-19(11-13-20,18(22)23)16-8-6-5-7-9-16/h3,5-9,15H,1,4,10-14H2,2H3,(H,22,23)/t15-/m0/s1
InChIKeyZFFQIEVXISAFPD-HNNXBMFYSA-N
MW331.41 g/mol
LogP2.61
Rot. Bonds7

About 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid

1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 97233581) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID97233581
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC=CCCO[C@@H](C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C19H25NO4/c1-3-4-14-24-15(2)17(21)20-12-10-19(11-13-20,18(22)23)16-8-6-5-7-9-16/h3,5-9,15H,1,4,10-14H2,2H3,(H,22,23)/t15-/m0/s1
InChIKeyZFFQIEVXISAFPD-HNNXBMFYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxypropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433322
1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168430
1-[(2R)-2-ethoxypropanoyl]-4-phenylpiperidine-4-carbonitrile
CID 126445072
1-[3-(2-fluorophenyl)-2-methylpropanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168537
1-(3-methoxy-2-methylpropyl)-4-phenylpiperidine-4-carboxylic acid
CID 116503324
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
CID 91943939
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
2-but-3-enoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119648320
4-phenyl-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxylic acid
CID 45433205
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid (CID 97233581) is 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid is C=CCCO[C@@H](C)C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is ZFFQIEVXISAFPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-4-14-24-15(2)17(21)20-12-10-19(11-13-20,18(22)23)16-8-6-5-7-9-16/h3,5-9,15H,1,4,10-14H2,2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-but-3-enoxypropanoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 97233581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).