1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

C15H15F2NO3 — CID 141069304

IUPAC1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)/C=C/c2cccc(F)c2F)C1
InChIInChI=1S/C15H15F2NO3/c16-12-5-1-3-10(14(12)17)6-7-13(19)18-8-2-4-11(9-18)15(20)21/h1,3,5-7,11H,2,4,8-9H2,(H,20,21)/b7-6+
InChIKeyOTSDBQUPHJQZHJ-VOTSOKGWSA-N
MW295.28 g/mol
LogP2.30
Rot. Bonds3

About 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 141069304) has the molecular formula C15H15F2NO3 and a molecular weight of 295.28 g/mol. Its IUPAC name is 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID141069304
Molecular FormulaC15H15F2NO3
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)/C=C/c2cccc(F)c2F)C1
InChIInChI=1S/C15H15F2NO3/c16-12-5-1-3-10(14(12)17)6-7-13(19)18-8-2-4-11(9-18)15(20)21/h1,3,5-7,11H,2,4,8-9H2,(H,20,21)/b7-6+
InChIKeyOTSDBQUPHJQZHJ-VOTSOKGWSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 141069304) is 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)/C=C/c2cccc(F)c2F)C1.
What is the InChIKey of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is OTSDBQUPHJQZHJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-12-5-1-3-10(14(12)17)6-7-13(19)18-8-2-4-11(9-18)15(20)21/h1,3,5-7,11H,2,4,8-9H2,(H,20,21)/b7-6+.
What are the key properties of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 141069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).