methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate

C8H15NO4 — CID 174373555

IUPACmethyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate
SMILESCOC(=O)CC1CCN(C)C1=O.O
InChIInChI=1S/C8H13NO3.H2O/c1-9-4-3-6(8(9)11)5-7(10)12-2;/h6H,3-5H2,1-2H3;1H2
InChIKeyXPLKEKFFWABDIG-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.80
Rot. Bonds2

About methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate

methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate (PubChem CID 174373555) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate
PubChem CID174373555
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namemethyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate
SMILESCOC(=O)CC1CCN(C)C1=O.O
InChIInChI=1S/C8H13NO3.H2O/c1-9-4-3-6(8(9)11)5-7(10)12-2;/h6H,3-5H2,1-2H3;1H2
InChIKeyXPLKEKFFWABDIG-UHFFFAOYSA-N
XLogP-0.80
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate?
The IUPAC name of methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate (CID 174373555) is methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate.
What is the SMILES notation for methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate?
The canonical SMILES for methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate is COC(=O)CC1CCN(C)C1=O.O.
What is the InChIKey of methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate?
The InChIKey is XPLKEKFFWABDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.H2O/c1-9-4-3-6(8(9)11)5-7(10)12-2;/h6H,3-5H2,1-2H3;1H2.
What are the key properties of methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate?
methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate has a molecular weight of 189.21 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate;hydrate is sourced from PubChem (CID 174373555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).