ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate

C9H15NO3 — CID 20603009

IUPACethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CN(C)CC1=O
InChIInChI=1S/C9H15NO3/c1-4-13-8(12)9(2)6-10(3)5-7(9)11/h4-6H2,1-3H3
InChIKeyPZXXSEFHBIYOHN-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.07
Rot. Bonds2

About ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate

ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate (PubChem CID 20603009) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
PubChem CID20603009
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CN(C)CC1=O
InChIInChI=1S/C9H15NO3/c1-4-13-8(12)9(2)6-10(3)5-7(9)11/h4-6H2,1-3H3
InChIKeyPZXXSEFHBIYOHN-UHFFFAOYSA-N
XLogP0.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
CID 156819000
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate
CID 155820508
cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 98541699

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate (CID 20603009) is ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1(C)CN(C)CC1=O.
What is the InChIKey of ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate?
The InChIKey is PZXXSEFHBIYOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-13-8(12)9(2)6-10(3)5-7(9)11/h4-6H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate?
ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 20603009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).