ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate

C13H22N2O4 — CID 114172924

IUPACethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(C)(C(=O)NC)C1
InChIInChI=1S/C13H22N2O4/c1-4-19-11(17)7-10(16)8-15-6-5-13(2,9-15)12(18)14-3/h4-9H2,1-3H3,(H,14,18)
InChIKeySJRZPEYTMAHIRS-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.03
Rot. Bonds6

About ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate

ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate (PubChem CID 114172924) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
PubChem CID114172924
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(C)(C(=O)NC)C1
InChIInChI=1S/C13H22N2O4/c1-4-19-11(17)7-10(16)8-15-6-5-13(2,9-15)12(18)14-3/h4-9H2,1-3H3,(H,14,18)
InChIKeySJRZPEYTMAHIRS-UHFFFAOYSA-N
XLogP-0.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate
CID 106318945
ethyl 4-(2,2-dimethylmorpholin-4-yl)-3-oxobutanoate
CID 63898681
ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 63897382
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
CID 107405359
N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
1-[2-(ethylamino)ethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318064
methyl 2-bromo-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoate
CID 106318980
2-amino-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318954
1-(3-hydrazinyl-3-oxopropyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322049
N,3-dimethyl-1-[2-(2-methylphenyl)-2-oxoethyl]pyrrolidine-3-carboxamide
CID 106319127
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
2-methyl-3-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid
CID 106318937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate (CID 114172924) is ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCC(C)(C(=O)NC)C1.
What is the InChIKey of ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate?
The InChIKey is SJRZPEYTMAHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-19-11(17)7-10(16)8-15-6-5-13(2,9-15)12(18)14-3/h4-9H2,1-3H3,(H,14,18).
What are the key properties of ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate?
ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate has a molecular weight of 270.33 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 114172924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).