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

C23H33NO6 — CID 21027755

IUPAC3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cc(OC)ccc1OC
InChIInChI=1S/C23H33NO6/c1-6-23(2,3)20(25)21(26)24-13-7-10-18(24)22(27)30-14-8-9-16-15-17(28-4)11-12-19(16)29-5/h11-12,15,18H,6-10,13-14H2,1-5H3
InChIKeyOSGKGWGVZYXHLT-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.18
Rot. Bonds10

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

3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 21027755) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID21027755
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cc(OC)ccc1OC
InChIInChI=1S/C23H33NO6/c1-6-23(2,3)20(25)21(26)24-13-7-10-18(24)22(27)30-14-8-9-16-15-17(28-4)11-12-19(16)29-5/h11-12,15,18H,6-10,13-14H2,1-5H3
InChIKeyOSGKGWGVZYXHLT-UHFFFAOYSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.18
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)-pyrrolidine-2-carboxylic acid 2-(3,4,5-trimethoxy-phenyl)-ethyl ester
CID 44365059
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
3-(2-Methoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338245
Methyl 4-methoxy-1-(2-(3-methoxyphenyl)acetyl)pyrrolidine-2-carboxylate
CID 91624710
(2S,3S)-3-(3-ethenyl-4-hydroxyphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134841977
benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933473
Ethyl 2-[3-(2,5-dimethoxyphenyl)propanoyl-(2,2,2-trifluoroethyl)amino]acetate
CID 56181182
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 44764788
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(cycloheptanecarbonyl)pyrrolidine-2-carboxylate
CID 44764923

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 21027755) is 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cc(OC)ccc1OC.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is OSGKGWGVZYXHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-6-23(2,3)20(25)21(26)24-13-7-10-18(24)22(27)30-14-8-9-16-15-17(28-4)11-12-19(16)29-5/h11-12,15,18H,6-10,13-14H2,1-5H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
3-(2,5-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.18, 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)pyrrolidine-2-carboxylate is sourced from PubChem (CID 21027755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).