ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate

C9H15NO3 — CID 133106812

IUPACethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate
SMILESCCOC(=O)CC1CC(C)C(=O)N1
InChIInChI=1S/C9H15NO3/c1-3-13-8(11)5-7-4-6(2)9(12)10-7/h6-7H,3-5H2,1-2H3,(H,10,12)
InChIKeyNBYRITWBPJSHPB-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.46
Rot. Bonds3

About ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate

ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate (PubChem CID 133106812) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate
PubChem CID133106812
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate
SMILESCCOC(=O)CC1CC(C)C(=O)N1
InChIInChI=1S/C9H15NO3/c1-3-13-8(11)5-7-4-6(2)9(12)10-7/h6-7H,3-5H2,1-2H3,(H,10,12)
InChIKeyNBYRITWBPJSHPB-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate (CID 133106812) is ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate is CCOC(=O)CC1CC(C)C(=O)N1.
What is the InChIKey of ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate?
The InChIKey is NBYRITWBPJSHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-8(11)5-7-4-6(2)9(12)10-7/h6-7H,3-5H2,1-2H3,(H,10,12).
What are the key properties of ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate?
ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate has a molecular weight of 185.22 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-5-oxopyrrolidin-2-yl)acetate is sourced from PubChem (CID 133106812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).