1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid

C16H17F2NO3 — CID 132984176

IUPAC1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\C(=O)N1CCCC(C(=O)O)C1)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO3/c1-10(13-5-4-12(17)8-14(13)18)7-15(20)19-6-2-3-11(9-19)16(21)22/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,22)/b10-7+
InChIKeyCMFJZZUVEXOQAJ-JXMROGBWSA-N
MW309.31 g/mol
LogP2.69
Rot. Bonds3

About 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid

1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 132984176) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid
PubChem CID132984176
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\C(=O)N1CCCC(C(=O)O)C1)c1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO3/c1-10(13-5-4-12(17)8-14(13)18)7-15(20)19-6-2-3-11(9-19)16(21)22/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,22)/b10-7+
InChIKeyCMFJZZUVEXOQAJ-JXMROGBWSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.69
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

3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
CID 126794407
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81119479
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid (CID 132984176) is 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid is C/C(=C\C(=O)N1CCCC(C(=O)O)C1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is CMFJZZUVEXOQAJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-10(13-5-4-12(17)8-14(13)18)7-15(20)19-6-2-3-11(9-19)16(21)22/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,22)/b10-7+.
What are the key properties of 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid?
1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 132984176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).