3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate

C17H25NO5 — CID 139386516

IUPAC3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
SMILESCOc1cc(CCCOC(=O)C2CCCN2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-20-14-10-12(11-15(21-2)16(14)22-3)6-5-9-23-17(19)13-7-4-8-18-13/h10-11,13,18H,4-9H2,1-3H3
InChIKeyOSCNBIPRNWBXGF-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.94
Rot. Bonds8

About 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate

3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate (PubChem CID 139386516) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
PubChem CID139386516
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
SMILESCOc1cc(CCCOC(=O)C2CCCN2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-20-14-10-12(11-15(21-2)16(14)22-3)6-5-9-23-17(19)13-7-4-8-18-13/h10-11,13,18H,4-9H2,1-3H3
InChIKeyOSCNBIPRNWBXGF-UHFFFAOYSA-N
XLogP1.94
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
CID 140666594
[2-(3,4,5-trimethoxyphenyl)acetyl] piperidine-2-carboxylate
CID 23224708
3-(2-methoxyethoxy)propyl pyrrolidine-2-carboxylate
CID 103403172
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
CID 144759601
heptyl pyrrolidine-2-carboxylate
CID 14777077
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
butyl (2S)-piperidine-2-carboxylate
CID 54130362
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
2-[(2-methylpropan-2-yl)oxy]ethyl (2S)-pyrrolidine-2-carboxylate
CID 103939547
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-pyrrolidine-2-carboxylate
CID 103939543
3-aminopropyl piperidine-2-carboxylate
CID 71376838

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate (CID 139386516) is 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate is COc1cc(CCCOC(=O)C2CCCN2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate?
The InChIKey is OSCNBIPRNWBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-20-14-10-12(11-15(21-2)16(14)22-3)6-5-9-23-17(19)13-7-4-8-18-13/h10-11,13,18H,4-9H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate?
3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 139386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).