5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid

C18H23NO3 — CID 122117547

IUPAC5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(/C=C/CC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H23NO3/c1-13-6-8-15(9-7-13)4-3-5-17(20)19-11-14(2)10-16(12-19)18(21)22/h3-4,6-9,14,16H,5,10-12H2,1-2H3,(H,21,22)/b4-3+
InChIKeyDNCSFUIBHXKVHT-ONEGZZNKSA-N
MW301.39 g/mol
LogP2.97
Rot. Bonds4

About 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid

5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid (PubChem CID 122117547) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid
PubChem CID122117547
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(/C=C/CC(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H23NO3/c1-13-6-8-15(9-7-13)4-3-5-17(20)19-11-14(2)10-16(12-19)18(21)22/h3-4,6-9,14,16H,5,10-12H2,1-2H3,(H,21,22)/b4-3+
InChIKeyDNCSFUIBHXKVHT-ONEGZZNKSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119751
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 119173682
5-methyl-1-[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 122117300
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid (CID 122117547) is 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid is Cc1ccc(/C=C/CC(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid?
The InChIKey is DNCSFUIBHXKVHT-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-6-8-15(9-7-13)4-3-5-17(20)19-11-14(2)10-16(12-19)18(21)22/h3-4,6-9,14,16H,5,10-12H2,1-2H3,(H,21,22)/b4-3+.
What are the key properties of 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid?
5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).