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

C17H21NO3 — CID 76986221

IUPAC3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C=CC(=O)N2CCCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C17H21NO3/c1-13-5-3-6-14(11-13)7-8-15(19)18-10-4-9-17(2,12-18)16(20)21/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,20,21)
InChIKeyQCDMDNYZEMTTQN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.72
Rot. Bonds3

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

3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 76986221) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID76986221
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C=CC(=O)N2CCCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C17H21NO3/c1-13-5-3-6-14(11-13)7-8-15(19)18-10-4-9-17(2,12-18)16(20)21/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,20,21)
InChIKeyQCDMDNYZEMTTQN-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-aminophenyl)prop-2-enoyl]-3-methylpiperidine-3-carboxylic acid
CID 115344073
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
(3R)-1-[(Z)-3-(2-fluorophenyl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129407779
1-[3-(furan-2-yl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 76986393
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 76986221) is 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid is Cc1cccc(C=CC(=O)N2CCCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is QCDMDNYZEMTTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-5-3-6-14(11-13)7-8-15(19)18-10-4-9-17(2,12-18)16(20)21/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 76986221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).