1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid

C16H16F3NO3 — CID 126777019

IUPAC1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)C=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12(11-6-2-1-3-7-11)10-14(21)20-9-5-4-8-13(20)15(22)23/h1-3,6-7,10,13H,4-5,8-9H2,(H,22,23)
InChIKeyAVVXUOPUMPHINR-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.10
Rot. Bonds3

About 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid

1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid (PubChem CID 126777019) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid
PubChem CID126777019
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)C=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12(11-6-2-1-3-7-11)10-14(21)20-9-5-4-8-13(20)15(22)23/h1-3,6-7,10,13H,4-5,8-9H2,(H,22,23)
InChIKeyAVVXUOPUMPHINR-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.10
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-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 123249043
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893
(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 99713728
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid (CID 126777019) is 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)C=C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid?
The InChIKey is AVVXUOPUMPHINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)12(11-6-2-1-3-7-11)10-14(21)20-9-5-4-8-13(20)15(22)23/h1-3,6-7,10,13H,4-5,8-9H2,(H,22,23).
What are the key properties of 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid?
1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 126777019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).