2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

C26H33NO7 — CID 176564365

IUPAC2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOC1=CC(CCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)=CC(OC)C1(C)OC
InChIInChI=1S/C26H33NO7/c1-26(33-4)22(31-2)15-19(16-23(26)32-3)11-13-34-25(30)20-10-12-27(17-20)24(29)21(28)14-18-8-6-5-7-9-18/h5-9,15-16,20,22H,10-14,17H2,1-4H3/t20-,22?,26?/m1/s1
InChIKeyRFPFDOBRXINNOX-VSZORKFZSA-N
MW471.55 g/mol
LogP2.47
Rot. Bonds10

About 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (PubChem CID 176564365) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
PubChem CID176564365
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOC1=CC(CCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)=CC(OC)C1(C)OC
InChIInChI=1S/C26H33NO7/c1-26(33-4)22(31-2)15-19(16-23(26)32-3)11-13-34-25(30)20-10-12-27(17-20)24(29)21(28)14-18-8-6-5-7-9-18/h5-9,15-16,20,22H,10-14,17H2,1-4H3/t20-,22?,26?/m1/s1
InChIKeyRFPFDOBRXINNOX-VSZORKFZSA-N
XLogP2.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176728132
2-phenylethyl (3R)-1-(2-oxo-3-phenylpropanoyl)piperidine-3-carboxylate
CID 176728142
3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176564386
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
2-phenylethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 150487306
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322202
2-(4-methoxyphenyl)ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899069
3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate
CID 155171963
1,6-dimethoxy-4-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diol
CID 154410303
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (CID 176564365) is 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is COC1=CC(CCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)=CC(OC)C1(C)OC.
What is the InChIKey of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is RFPFDOBRXINNOX-VSZORKFZSA-N. The full InChI is InChI=1S/C26H33NO7/c1-26(33-4)22(31-2)15-19(16-23(26)32-3)11-13-34-25(30)20-10-12-27(17-20)24(29)21(28)14-18-8-6-5-7-9-18/h5-9,15-16,20,22H,10-14,17H2,1-4H3/t20-,22?,26?/m1/s1.
What are the key properties of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 471.55 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 176564365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).