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

C15H15F2NO3 — CID 141069305

IUPAC1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2cccc(F)c2F)CC1
InChIInChI=1S/C15H15F2NO3/c16-12-3-1-2-10(14(12)17)4-5-13(19)18-8-6-11(7-9-18)15(20)21/h1-5,11H,6-9H2,(H,20,21)/b5-4+
InChIKeyKAOOXUODDXHSRQ-SNAWJCMRSA-N
MW295.28 g/mol
LogP2.30
Rot. Bonds3

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

1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 141069305) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID141069305
Molecular FormulaC15H15F2NO3
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2cccc(F)c2F)CC1
InChIInChI=1S/C15H15F2NO3/c16-12-3-1-2-10(14(12)17)4-5-13(19)18-8-6-11(7-9-18)15(20)21/h1-5,11H,6-9H2,(H,20,21)/b5-4+
InChIKeyKAOOXUODDXHSRQ-SNAWJCMRSA-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-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 141069304
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
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 10863197
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 91349356
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 141069305) is 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2cccc(F)c2F)CC1.
What is the InChIKey of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is KAOOXUODDXHSRQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H15F2NO3/c16-12-3-1-2-10(14(12)17)4-5-13(19)18-8-6-11(7-9-18)15(20)21/h1-5,11H,6-9H2,(H,20,21)/b5-4+.
What are the key properties of 1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 141069305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).