tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate

C24H32FNO6 — CID 11419535

IUPACtert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate
SMILESCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CCCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H32FNO6/c1-14(2)20(27)19(22(29)31-6)18(15-9-11-16(25)12-10-15)17-8-7-13-26(21(17)28)23(30)32-24(3,4)5/h9-12,14,17-19H,7-8,13H2,1-6H3
InChIKeyFKQVIELHXKDTCR-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate

tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate (PubChem CID 11419535) has the molecular formula C24H32FNO6 and a molecular weight of 449.52 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate
PubChem CID11419535
Molecular FormulaC24H32FNO6
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Nametert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate
SMILESCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CCCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H32FNO6/c1-14(2)20(27)19(22(29)31-6)18(15-9-11-16(25)12-10-15)17-8-7-13-26(21(17)28)23(30)32-24(3,4)5/h9-12,14,17-19H,7-8,13H2,1-6H3
InChIKeyFKQVIELHXKDTCR-UHFFFAOYSA-N
XLogP4.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate (CID 11419535) is tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate is COC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CCCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate?
The InChIKey is FKQVIELHXKDTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO6/c1-14(2)20(27)19(22(29)31-6)18(15-9-11-16(25)12-10-15)17-8-7-13-26(21(17)28)23(30)32-24(3,4)5/h9-12,14,17-19H,7-8,13H2,1-6H3.
What are the key properties of tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate?
tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 11419535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).