2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid

C18H21F2NO5 — CID 123225680

IUPAC2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C18H21F2NO5/c1-2-26-17(23)10-16(22)12-5-6-21(18(24)25)14(8-12)7-11-3-4-13(19)9-15(11)20/h3-4,9,12,14H,2,5-8,10H2,1H3,(H,24,25)
InChIKeyYDROUHPZVBXTHZ-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.79
Rot. Bonds6

About 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid

2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid (PubChem CID 123225680) has the molecular formula C18H21F2NO5 and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
PubChem CID123225680
Molecular FormulaC18H21F2NO5
Molecular Weight369.36 g/mol
Exact Mass369.14
IUPAC Name2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C18H21F2NO5/c1-2-26-17(23)10-16(22)12-5-6-21(18(24)25)14(8-12)7-11-3-4-13(19)9-15(11)20/h3-4,9,12,14H,2,5-8,10H2,1H3,(H,24,25)
InChIKeyYDROUHPZVBXTHZ-UHFFFAOYSA-N
XLogP2.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid (CID 123225680) is 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CCN(C(=O)O)C(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The InChIKey is YDROUHPZVBXTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO5/c1-2-26-17(23)10-16(22)12-5-6-21(18(24)25)14(8-12)7-11-3-4-13(19)9-15(11)20/h3-4,9,12,14H,2,5-8,10H2,1H3,(H,24,25).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid has a molecular weight of 369.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123225680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).