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

C16H19NO3 — CID 43091920

IUPAC1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1cccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H19NO3/c1-12-3-2-4-13(11-12)5-6-15(18)17-9-7-14(8-10-17)16(19)20/h2-6,11,14H,7-10H2,1H3,(H,19,20)/b6-5+
InChIKeyXIQBDSXUSOOHSJ-AATRIKPKSA-N
MW273.33 g/mol
LogP2.33
Rot. Bonds3

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

1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 43091920) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID43091920
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1cccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H19NO3/c1-12-3-2-4-13(11-12)5-6-15(18)17-9-7-14(8-10-17)16(19)20/h2-6,11,14H,7-10H2,1H3,(H,19,20)/b6-5+
InChIKeyXIQBDSXUSOOHSJ-AATRIKPKSA-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

methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 102775794
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 43091920) is 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is Cc1cccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is XIQBDSXUSOOHSJ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-3-2-4-13(11-12)5-6-15(18)17-9-7-14(8-10-17)16(19)20/h2-6,11,14H,7-10H2,1H3,(H,19,20)/b6-5+.
What are the key properties of 1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(3-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-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43091920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).