[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate

C17H19NO5 — CID 4791084

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)c2ccc[nH]2)cc1OC
InChIInChI=1S/C17H19NO5/c1-21-15-7-5-12(10-16(15)22-2)6-8-17(20)23-11-14(19)13-4-3-9-18-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
InChIKeyOMXPWCCJCOBGPO-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.39
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 4791084) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID4791084
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)c2ccc[nH]2)cc1OC
InChIInChI=1S/C17H19NO5/c1-21-15-7-5-12(10-16(15)22-2)6-8-17(20)23-11-14(19)13-4-3-9-18-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
InChIKeyOMXPWCCJCOBGPO-UHFFFAOYSA-N
XLogP2.39
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 4791084) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)c2ccc[nH]2)cc1OC.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is OMXPWCCJCOBGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-21-15-7-5-12(10-16(15)22-2)6-8-17(20)23-11-14(19)13-4-3-9-18-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 317.34 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 4791084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).