diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione

C25H34FNO7 — CID 90877352

IUPACdiethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione
SMILESCCOC(=O)CC(=O)CC(=O)OCC.CN1CCC[C@H]1C(=O)CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H20FNO2.C9H14O5/c1-18-10-2-3-15(18)16(20)11-14(19)9-6-12-4-7-13(17)8-5-12;1-3-13-8(11)5-7(10)6-9(12)14-4-2/h4-5,7-8,15H,2-3,6,9-11H2,1H3;3-6H2,1-2H3/t15-;/m0./s1
InChIKeyUNHMRXSLIMUOIZ-RSAXXLAASA-N
MW479.55 g/mol
LogP2.84
Rot. Bonds12

About diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione

diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione (PubChem CID 90877352) has the molecular formula C25H34FNO7 and a molecular weight of 479.55 g/mol. Its IUPAC name is diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione.

Molecular Properties

Compound Namediethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione
PubChem CID90877352
Molecular FormulaC25H34FNO7
Molecular Weight479.55 g/mol
Exact Mass479.23
IUPAC Namediethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione
SMILESCCOC(=O)CC(=O)CC(=O)OCC.CN1CCC[C@H]1C(=O)CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H20FNO2.C9H14O5/c1-18-10-2-3-15(18)16(20)11-14(19)9-6-12-4-7-13(17)8-5-12;1-3-13-8(11)5-7(10)6-9(12)14-4-2/h4-5,7-8,15H,2-3,6,9-11H2,1H3;3-6H2,1-2H3/t15-;/m0./s1
InChIKeyUNHMRXSLIMUOIZ-RSAXXLAASA-N
XLogP2.84
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione?
The IUPAC name of diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione (CID 90877352) is diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione.
What is the SMILES notation for diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione?
The canonical SMILES for diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione is CCOC(=O)CC(=O)CC(=O)OCC.CN1CCC[C@H]1C(=O)CC(=O)CCc1ccc(F)cc1.
What is the InChIKey of diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione?
The InChIKey is UNHMRXSLIMUOIZ-RSAXXLAASA-N. The full InChI is InChI=1S/C16H20FNO2.C9H14O5/c1-18-10-2-3-15(18)16(20)11-14(19)9-6-12-4-7-13(17)8-5-12;1-3-13-8(11)5-7(10)6-9(12)14-4-2/h4-5,7-8,15H,2-3,6,9-11H2,1H3;3-6H2,1-2H3/t15-;/m0./s1.
What are the key properties of diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione?
diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione has a molecular weight of 479.55 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione is sourced from PubChem (CID 90877352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).