ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate

C8H13NO3 — CID 12677530

IUPACethyl 3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCNC1=O
InChIInChI=1S/C8H13NO3/c1-3-12-7(11)8(2)4-5-9-6(8)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyLDJOKVMAYHUXLD-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.08
Rot. Bonds2

About ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate

ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 12677530) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID12677530
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCNC1=O
InChIInChI=1S/C8H13NO3/c1-3-12-7(11)8(2)4-5-9-6(8)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyLDJOKVMAYHUXLD-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxopyrrolidine-3-carboxylate
CID 12699000
Ethyl 1,3-dimethyl-2-oxo-3-pyrrolidinecarboxylate
CID 268110
Methyl 2-oxopyrrolidine-3-carboxylate
CID 4738123
3-Pyrrolidinecarboxylic acid, 4-methyl-5-oxo-, ethyl ester
CID 12292463
Methyl 3-(methoxymethyl)pyrrolidine-3-carboxylate
CID 59511362
Ethyl 3-methyl-5-oxopyrrolidine-3-carboxylate
CID 75446144
3-Methyl-2-oxopyrrolidine-3-carboxylic acid
CID 82651325
Methyl 3-methyl-2-oxopyrrolidine-3-carboxylate
CID 83670610
N-butyl-2-oxooxolane-3-carboxamide
CID 56935690
2-oxo-N-pentyloxolane-3-carboxamide
CID 56935691
Ethyl 3-methylpyrrolidine-3-carboxylate hydrochloride
CID 71756654
Tert-butyl 3-(methoxymethyl)pyrrolidine-3-carboxylate
CID 130571831

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate (CID 12677530) is ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCNC1=O.
What is the InChIKey of ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is LDJOKVMAYHUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-12-7(11)8(2)4-5-9-6(8)10/h3-5H2,1-2H3,(H,9,10).
What are the key properties of ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate?
ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 12677530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).