diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate

C25H33FN2O6 — CID 135019986

IUPACdiethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate
SMILESC=CCCC(CC(=O)Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H33FN2O6/c1-4-7-11-25(23(31)33-5-2,24(32)34-6-3)16-19(30)15-21-18(17-29)14-20(26)22(27-21)28-12-9-8-10-13-28/h4,14,17H,1,5-13,15-16H2,2-3H3
InChIKeyZCVZQRJLMXCYRA-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.60
Rot. Bonds13

About diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate

diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate (PubChem CID 135019986) has the molecular formula C25H33FN2O6 and a molecular weight of 476.55 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate
PubChem CID135019986
Molecular FormulaC25H33FN2O6
Molecular Weight476.55 g/mol
Exact Mass476.23
IUPAC Namediethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate
SMILESC=CCCC(CC(=O)Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H33FN2O6/c1-4-7-11-25(23(31)33-5-2,24(32)34-6-3)16-19(30)15-21-18(17-29)14-20(26)22(27-21)28-12-9-8-10-13-28/h4,14,17H,1,5-13,15-16H2,2-3H3
InChIKeyZCVZQRJLMXCYRA-UHFFFAOYSA-N
XLogP3.60
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
The IUPAC name of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate (CID 135019986) is diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate is C=CCCC(CC(=O)Cc1nc(N2CCCCC2)c(F)cc1C=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
The InChIKey is ZCVZQRJLMXCYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O6/c1-4-7-11-25(23(31)33-5-2,24(32)34-6-3)16-19(30)15-21-18(17-29)14-20(26)22(27-21)28-12-9-8-10-13-28/h4,14,17H,1,5-13,15-16H2,2-3H3.
What are the key properties of diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate?
diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate has a molecular weight of 476.55 g/mol, XLogP of 3.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-2-[3-(5-fluoro-3-formyl-6-piperidin-1-yl-2-pyridinyl)-2-oxopropyl]propanedioate is sourced from PubChem (CID 135019986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).