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

C15H16FNO3 — CID 43091913

IUPAC1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C15H16FNO3/c16-13-4-2-1-3-11(13)5-6-14(18)17-9-7-12(8-10-17)15(19)20/h1-6,12H,7-10H2,(H,19,20)/b6-5+
InChIKeyJXBSHYLFBNPGQX-AATRIKPKSA-N
MW277.29 g/mol
LogP2.16
Rot. Bonds3

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

1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 43091913) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID43091913
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccccc2F)CC1
InChIInChI=1S/C15H16FNO3/c16-13-4-2-1-3-11(13)5-6-14(18)17-9-7-12(8-10-17)15(19)20/h1-6,12H,7-10H2,(H,19,20)/b6-5+
InChIKeyJXBSHYLFBNPGQX-AATRIKPKSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.16
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-4-carboxylic acid
CID 141069305
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-(2-fluorophenyl)-1-(1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122332156
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 121200505
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810038
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 43091913) is 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2ccccc2F)CC1.
What is the InChIKey of 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is JXBSHYLFBNPGQX-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-13-4-2-1-3-11(13)5-6-14(18)17-9-7-12(8-10-17)15(19)20/h1-6,12H,7-10H2,(H,19,20)/b6-5+.
What are the key properties of 1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of 2.16, 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-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43091913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).