benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate

C29H34FNO6 — CID 58992989

IUPACbenzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate
SMILESCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CN(C(=O)OCc2ccccc2)CC(C)(C)C1=O
InChIInChI=1S/C29H34FNO6/c1-18(2)25(32)24(27(34)36-5)23(20-11-13-21(30)14-12-20)22-15-31(17-29(3,4)26(22)33)28(35)37-16-19-9-7-6-8-10-19/h6-14,18,22-24H,15-17H2,1-5H3
InChIKeyHEUWQQJDWPJFQE-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.79
Rot. Bonds8

About benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate

benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate (PubChem CID 58992989) has the molecular formula C29H34FNO6 and a molecular weight of 511.59 g/mol. Its IUPAC name is benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate
PubChem CID58992989
Molecular FormulaC29H34FNO6
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Namebenzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate
SMILESCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CN(C(=O)OCc2ccccc2)CC(C)(C)C1=O
InChIInChI=1S/C29H34FNO6/c1-18(2)25(32)24(27(34)36-5)23(20-11-13-21(30)14-12-20)22-15-31(17-29(3,4)26(22)33)28(35)37-16-19-9-7-6-8-10-19/h6-14,18,22-24H,15-17H2,1-5H3
InChIKeyHEUWQQJDWPJFQE-UHFFFAOYSA-N
XLogP4.79
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.79
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 benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate (CID 58992989) is benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate is COC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CN(C(=O)OCc2ccccc2)CC(C)(C)C1=O.
What is the InChIKey of benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate?
The InChIKey is HEUWQQJDWPJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO6/c1-18(2)25(32)24(27(34)36-5)23(20-11-13-21(30)14-12-20)22-15-31(17-29(3,4)26(22)33)28(35)37-16-19-9-7-6-8-10-19/h6-14,18,22-24H,15-17H2,1-5H3.
What are the key properties of benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate?
benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[1-(4-fluorophenyl)-2-methoxycarbonyl-4-methyl-3-oxopentyl]-3,3-dimethyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 58992989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).