4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C24H35NO5 — CID 15380467

IUPAC4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCCc1ccc(OC)cc1
InChIInChI=1S/C24H35NO5/c1-5-24(2,3)21(26)22(27)25-16-8-6-11-20(25)23(28)30-17-9-7-10-18-12-14-19(29-4)15-13-18/h12-15,20H,5-11,16-17H2,1-4H3
InChIKeyINXPEFDXUAPBRR-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.95
Rot. Bonds10

About 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 15380467) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID15380467
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCCc1ccc(OC)cc1
InChIInChI=1S/C24H35NO5/c1-5-24(2,3)21(26)22(27)25-16-8-6-11-20(25)23(28)30-17-9-7-10-18-12-14-19(29-4)15-13-18/h12-15,20H,5-11,16-17H2,1-4H3
InChIKeyINXPEFDXUAPBRR-UHFFFAOYSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 445644
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380476
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (E)-3-(2,5-dimethoxy-phenyl)-allyl ester
CID 21027754
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-ethyl-2-(4-methoxy-phenyl)-4-phenyl-butyl ester
CID 44365587
[2-(Cyclohexylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556394
3-(4-Isopropoxyphenyl)-4-methyl-1-morpholinopentan-1-one
CID 3365865
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(3,4,5-trimethoxy-phenyl)-propyl ester
CID 9934108
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(2,5-dimethoxy-phenyl)-propyl ester
CID 15380469
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380472
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 57521461

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 15380467) is 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCCc1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is INXPEFDXUAPBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-5-24(2,3)21(26)22(27)25-16-8-6-11-20(25)23(28)30-17-9-7-10-18-12-14-19(29-4)15-13-18/h12-15,20H,5-11,16-17H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).