1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid

C16H19NO3 — CID 43238979

IUPAC1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO3/c1-12-2-4-13(5-3-12)6-7-15(18)17-10-8-14(9-11-17)16(19)20/h2-7,14H,8-11H2,1H3,(H,19,20)/b7-6+
InChIKeyDMPGAXWXQHZEPZ-VOTSOKGWSA-N
MW273.33 g/mol
LogP2.33
Rot. Bonds3

About 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 43238979) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID43238979
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H19NO3/c1-12-2-4-13(5-3-12)6-7-15(18)17-10-8-14(9-11-17)16(19)20/h2-7,14H,8-11H2,1H3,(H,19,20)/b7-6+
InChIKeyDMPGAXWXQHZEPZ-VOTSOKGWSA-N
XLogP2.33
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 ≤ 52.33
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

1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 55747979
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 43238979) is 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is Cc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is DMPGAXWXQHZEPZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-2-4-13(5-3-12)6-7-15(18)17-10-8-14(9-11-17)16(19)20/h2-7,14H,8-11H2,1H3,(H,19,20)/b7-6+.
What are the key properties of 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43238979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).