4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid

C16H19NO3 — CID 146081171

IUPAC4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid
SMILESC=CC(=O)N1CCC(C(=O)O)(c2ccc(C)cc2)CC1
InChIInChI=1S/C16H19NO3/c1-3-14(18)17-10-8-16(9-11-17,15(19)20)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,19,20)
InChIKeyUVAFLUKPBXKGFH-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.13
Rot. Bonds3

About 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid

4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid (PubChem CID 146081171) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid
PubChem CID146081171
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid
SMILESC=CC(=O)N1CCC(C(=O)O)(c2ccc(C)cc2)CC1
InChIInChI=1S/C16H19NO3/c1-3-14(18)17-10-8-16(9-11-17,15(19)20)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,19,20)
InChIKeyUVAFLUKPBXKGFH-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid (CID 146081171) is 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid is C=CC(=O)N1CCC(C(=O)O)(c2ccc(C)cc2)CC1.
What is the InChIKey of 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid?
The InChIKey is UVAFLUKPBXKGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-14(18)17-10-8-16(9-11-17,15(19)20)13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,19,20).
What are the key properties of 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid?
4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-prop-2-enoylpiperidine-4-carboxylic acid is sourced from PubChem (CID 146081171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).