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

C17H21NO3 — CID 75483359

IUPAC1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H21NO3/c1-13-5-7-14(8-6-13)3-2-4-16(19)18-11-9-15(10-12-18)17(20)21/h2-3,5-8,15H,4,9-12H2,1H3,(H,20,21)/b3-2+
InChIKeyVXYYQZZORDSCQR-NSCUHMNNSA-N
MW287.36 g/mol
LogP2.72
Rot. Bonds4

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

1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid (PubChem CID 75483359) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
PubChem CID75483359
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H21NO3/c1-13-5-7-14(8-6-13)3-2-4-16(19)18-11-9-15(10-12-18)17(20)21/h2-3,5-8,15H,4,9-12H2,1H3,(H,20,21)/b3-2+
InChIKeyVXYYQZZORDSCQR-NSCUHMNNSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 122117547
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one
CID 91943403
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 119173682
N-ethyl-2-[4-[(E)-4-(4-methylphenyl)but-3-enoyl]piperazin-1-yl]acetamide
CID 75408409
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509
propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate
CID 71858738
1-[[1-[(Z)-4-(4-methylphenyl)but-3-enoyl]piperidin-2-yl]methyl]pyrrolidin-2-one
CID 132967914
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid (CID 75483359) is 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid is Cc1ccc(/C=C/CC(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid?
The InChIKey is VXYYQZZORDSCQR-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-5-7-14(8-6-13)3-2-4-16(19)18-11-9-15(10-12-18)17(20)21/h2-3,5-8,15H,4,9-12H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid?
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 75483359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).