3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid

C15H17NO3 — CID 155822930

IUPAC3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
SMILESC=CC(=O)N1CCC(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H17NO3/c1-2-14(17)16-8-6-11(7-9-16)12-4-3-5-13(10-12)15(18)19/h2-5,10-11H,1,6-9H2,(H,18,19)
InChIKeyCERKCLHOXQVZDJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.28
Rot. Bonds3

About 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid

3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid (PubChem CID 155822930) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
PubChem CID155822930
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
SMILESC=CC(=O)N1CCC(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C15H17NO3/c1-2-14(17)16-8-6-11(7-9-16)12-4-3-5-13(10-12)15(18)19/h2-5,10-11H,1,6-9H2,(H,18,19)
InChIKeyCERKCLHOXQVZDJ-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.28
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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Related Compounds

3-cyclopropyl-N-[4-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]benzamide
CID 172887237
3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
CID 166370510
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea
CID 172888096
2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
CID 139215922
4-(3-phenylphenyl)piperidine-1-carboxylic acid
CID 151080045
3-[(3S)-oxolan-3-yl]benzoic acid
CID 97055073
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-(3-oxocyclohexyl)benzoic acid
CID 115030552
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid?
The IUPAC name of 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid (CID 155822930) is 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid.
What is the SMILES notation for 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid?
The canonical SMILES for 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid is C=CC(=O)N1CCC(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid?
The InChIKey is CERKCLHOXQVZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-14(17)16-8-6-11(7-9-16)12-4-3-5-13(10-12)15(18)19/h2-5,10-11H,1,6-9H2,(H,18,19).
What are the key properties of 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid?
3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid is sourced from PubChem (CID 155822930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).