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

C23H33NO5 — CID 15380476

IUPAC4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H33NO5/c1-23(2,3)20(25)21(26)24-15-7-5-10-19(24)22(27)29-16-8-6-9-17-11-13-18(28-4)14-12-17/h11-14,19H,5-10,15-16H2,1-4H3
InChIKeyURPBTVKRTSDIFK-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.56
Rot. Bonds8

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

4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate (PubChem CID 15380476) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
PubChem CID15380476
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H33NO5/c1-23(2,3)20(25)21(26)24-15-7-5-10-19(24)22(27)29-16-8-6-9-17-11-13-18(28-4)14-12-17/h11-14,19H,5-10,15-16H2,1-4H3
InChIKeyURPBTVKRTSDIFK-UHFFFAOYSA-N
XLogP3.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.56
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-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
Sinuxylamide A
CID 164615709
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 4-(4-methoxy-phenyl)-butyl ester
CID 15380467
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate (CID 15380476) is 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate is COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The InChIKey is URPBTVKRTSDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-23(2,3)20(25)21(26)24-15-7-5-10-19(24)22(27)29-16-8-6-9-17-11-13-18(28-4)14-12-17/h11-14,19H,5-10,15-16H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-(3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 3.56, 8 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-oxobutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).