methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate

C9H15NO3 — CID 117022896

IUPACmethyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C)C1(C)C
InChIInChI=1S/C9H15NO3/c1-9(2)6(8(12)13-4)5-7(11)10(9)3/h6H,5H2,1-4H3
InChIKeyIGVUSDHCRBOAAX-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.42
Rot. Bonds1

About methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate

methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 117022896) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate
PubChem CID117022896
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C)C1(C)C
InChIInChI=1S/C9H15NO3/c1-9(2)6(8(12)13-4)5-7(11)10(9)3/h6H,5H2,1-4H3
InChIKeyIGVUSDHCRBOAAX-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate (CID 117022896) is methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C)C1(C)C.
What is the InChIKey of methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGVUSDHCRBOAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2)6(8(12)13-4)5-7(11)10(9)3/h6H,5H2,1-4H3.
What are the key properties of methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate?
methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 117022896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).