methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate

C10H13NO3 — CID 172869387

IUPACmethyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate
SMILESCOC(=O)C(Cn1cccc1)C1CO1
InChIInChI=1S/C10H13NO3/c1-13-10(12)8(9-7-14-9)6-11-4-2-3-5-11/h2-5,8-9H,6-7H2,1H3
InChIKeyWEUNWERWYAEZKI-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.68
Rot. Bonds4

About methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate

methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate (PubChem CID 172869387) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate
PubChem CID172869387
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate
SMILESCOC(=O)C(Cn1cccc1)C1CO1
InChIInChI=1S/C10H13NO3/c1-13-10(12)8(9-7-14-9)6-11-4-2-3-5-11/h2-5,8-9H,6-7H2,1H3
InChIKeyWEUNWERWYAEZKI-UHFFFAOYSA-N
XLogP0.68
TPSA43.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate?
The IUPAC name of methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate (CID 172869387) is methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate.
What is the SMILES notation for methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate?
The canonical SMILES for methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate is COC(=O)C(Cn1cccc1)C1CO1.
What is the InChIKey of methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate?
The InChIKey is WEUNWERWYAEZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-13-10(12)8(9-7-14-9)6-11-4-2-3-5-11/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate?
methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate has a molecular weight of 195.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxiran-2-yl)-3-pyrrol-1-ylpropanoate is sourced from PubChem (CID 172869387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).