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'}

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

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Related Compounds

Benzyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44366601
1-Benzyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate
CID 15748136
Methyl 1-[(1,1-dimethylethoxy)carbonyl]-beta-(4-fluorophenyl)-alpha-(2-methyl-1-oxopropyl)-2-oxo-3-piperidinepropanoate
CID 11419535
(R)-3-(N-benzyloxycarbonylpiperidin-4-yl)-3-(3,5-difluorophenyl)propanoic acid isopropyl ester
CID 16755397
Tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate
CID 19084678
Benzyl 4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
CID 23594860
dibenzyl (3R,5S)-4-(4-fluorophenyl)-1-methyl-2,6-dioxopiperidine-3,5-dicarboxylate
CID 25155454
2-[4-[(4-Fluorophenyl)methyl]-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 57882042
Benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 58423655
1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 58432859
benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
CID 58593588
benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
CID 58957976

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).