3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C24H35NO6 — CID 15380469

IUPAC3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)ccc1OC
InChIInChI=1S/C24H35NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-19(25)23(28)31-15-9-10-17-16-18(29-4)12-13-20(17)30-5/h12-13,16,19H,6-11,14-15H2,1-5H3
InChIKeyAAAKBEWYWAMEEW-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.57
Rot. Bonds10

About 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 15380469) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID15380469
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)ccc1OC
InChIInChI=1S/C24H35NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-19(25)23(28)31-15-9-10-17-16-18(29-4)12-13-20(17)30-5/h12-13,16,19H,6-11,14-15H2,1-5H3
InChIKeyAAAKBEWYWAMEEW-UHFFFAOYSA-N
XLogP3.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380476
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 1-ethyl-2-(4-methoxy-phenyl)-4-phenyl-butyl ester
CID 44365587
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-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380472
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-[2-(4-methoxy-phenyl)-ethyl]-4-phenyl-butyl ester
CID 15380468
Ethyl 1-(2,5-dimethoxybenzyl)-2-piperidinecarboxylate
CID 2838246
3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
CID 10668143
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-(2,5-dimethoxy-phenyl)-propyl ester
CID 21027755
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 6146571
3-(4-Methoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338099

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 15380469) is 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)ccc1OC.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is AAAKBEWYWAMEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-6-24(2,3)21(26)22(27)25-14-8-7-11-19(25)23(28)31-15-9-10-17-16-18(29-4)12-13-20(17)30-5/h12-13,16,19H,6-11,14-15H2,1-5H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).