1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

C15H15F2NO3 — CID 126784688

IUPAC1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C=Cc2c(F)cccc2F)C1
InChIInChI=1S/C15H15F2NO3/c16-12-4-1-5-13(17)11(12)6-7-14(19)18-8-2-3-10(9-18)15(20)21/h1,4-7,10H,2-3,8-9H2,(H,20,21)
InChIKeyGQANPKVATHABLE-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.30
Rot. Bonds3

About 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid

1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 126784688) has the molecular formula C15H15F2NO3 and a molecular weight of 295.28 g/mol. Its IUPAC name is 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID126784688
Molecular FormulaC15H15F2NO3
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C=Cc2c(F)cccc2F)C1
InChIInChI=1S/C15H15F2NO3/c16-12-4-1-5-13(17)11(12)6-7-14(19)18-8-2-3-10(9-18)15(20)21/h1,4-7,10H,2-3,8-9H2,(H,20,21)
InChIKeyGQANPKVATHABLE-UHFFFAOYSA-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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Related Compounds

1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 141069304
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925278
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 126784688) is 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)C=Cc2c(F)cccc2F)C1.
What is the InChIKey of 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is GQANPKVATHABLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-12-4-1-5-13(17)11(12)6-7-14(19)18-8-2-3-10(9-18)15(20)21/h1,4-7,10H,2-3,8-9H2,(H,20,21).
What are the key properties of 1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
1-[3-(2,6-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-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126784688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).