ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate

C12H20N2O4 — CID 114081822

IUPACethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(C)(C(N)=O)C1
InChIInChI=1S/C12H20N2O4/c1-3-18-10(16)5-4-9(15)14-7-6-12(2,8-14)11(13)17/h3-8H2,1-2H3,(H2,13,17)
InChIKeyQZSQFJLSHGUSAD-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.05
Rot. Bonds5

About ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate

ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate (PubChem CID 114081822) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate
PubChem CID114081822
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(C)(C(N)=O)C1
InChIInChI=1S/C12H20N2O4/c1-3-18-10(16)5-4-9(15)14-7-6-12(2,8-14)11(13)17/h3-8H2,1-2H3,(H2,13,17)
InChIKeyQZSQFJLSHGUSAD-UHFFFAOYSA-N
XLogP0.05
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethyl-4-methylpiperidin-1-yl)-4-oxobutanoate
CID 62614238
1-(4-ethoxy-4-oxobutanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145461
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
3-methyl-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
CID 114070516
ethyl 4-(3,4-dihydroxypyrrolidin-1-yl)-4-oxobutanoate
CID 106668262
1-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146995
ethyl 4-[(3-carbamoyl-3-methylpiperidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 132776814
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176
2-(3-carbamoyl-3-methylpyrrolidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 114082415
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
1-(3-ethylpyrrolidine-3-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 114081922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate (CID 114081822) is ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(C)(C(N)=O)C1.
What is the InChIKey of ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate?
The InChIKey is QZSQFJLSHGUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-18-10(16)5-4-9(15)14-7-6-12(2,8-14)11(13)17/h3-8H2,1-2H3,(H2,13,17).
What are the key properties of ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate?
ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate has a molecular weight of 256.30 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-carbamoyl-3-methylpyrrolidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 114081822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).