3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

C26H31NO7 — CID 176564386

IUPAC3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOc1cc(CCCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-31-22-15-19(16-23(32-2)24(22)33-3)10-7-13-34-26(30)20-11-12-27(17-20)25(29)21(28)14-18-8-5-4-6-9-18/h4-6,8-9,15-16,20H,7,10-14,17H2,1-3H3/t20-/m1/s1
InChIKeyDGWASGXVBWLFRM-HXUWFJFHSA-N
MW469.53 g/mol
LogP2.85
Rot. Bonds11

About 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (PubChem CID 176564386) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
PubChem CID176564386
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOc1cc(CCCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-31-22-15-19(16-23(32-2)24(22)33-3)10-7-13-34-26(30)20-11-12-27(17-20)25(29)21(28)14-18-8-5-4-6-9-18/h4-6,8-9,15-16,20H,7,10-14,17H2,1-3H3/t20-/m1/s1
InChIKeyDGWASGXVBWLFRM-HXUWFJFHSA-N
XLogP2.85
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176728132
2-phenylethyl (3R)-1-(2-oxo-3-phenylpropanoyl)piperidine-3-carboxylate
CID 176728142
2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176564365
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
CID 144759601
3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
CID 139386516
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
CID 176564445
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (CID 176564386) is 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is COc1cc(CCCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is DGWASGXVBWLFRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31NO7/c1-31-22-15-19(16-23(32-2)24(22)33-3)10-7-13-34-26(30)20-11-12-27(17-20)25(29)21(28)14-18-8-5-4-6-9-18/h4-6,8-9,15-16,20H,7,10-14,17H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 2.85, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)propyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 176564386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).