1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid

C16H19NO3 — CID 22240705

IUPAC1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC/C=C/C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C16H19NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h2-8H,9-12H2,1H3,(H,19,20)/b6-2+
InChIKeyRUVVHAVVAUUVPK-QHHAFSJGSA-N
MW273.33 g/mol
LogP2.21
Rot. Bonds3

About 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid

1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 22240705) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID22240705
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC/C=C/C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C16H19NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h2-8H,9-12H2,1H3,(H,19,20)/b6-2+
InChIKeyRUVVHAVVAUUVPK-QHHAFSJGSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid (CID 22240705) is 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid is C/C=C/C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is RUVVHAVVAUUVPK-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h2-8H,9-12H2,1H3,(H,19,20)/b6-2+.
What are the key properties of 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 22240705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).