2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid

C10H15NO5 — CID 134230679

IUPAC2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)C(C)CC(=O)N1C
InChIInChI=1S/C10H15NO5/c1-4-16-9(15)10(8(13)14)6(2)5-7(12)11(10)3/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyUWHWZPGJOJUPFK-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.13
Rot. Bonds3

About 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid

2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 134230679) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID134230679
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)C(C)CC(=O)N1C
InChIInChI=1S/C10H15NO5/c1-4-16-9(15)10(8(13)14)6(2)5-7(12)11(10)3/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyUWHWZPGJOJUPFK-UHFFFAOYSA-N
XLogP-0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 162905315
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 134230399
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 134349322
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69351555
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
CID 11439382
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
cis-ethyl (1R,2R)-1-[dimethyl(phenyl)silyl]-2-methylcyclopropane-1-carboxylate
CID 101464653
diethyl 1,2-dimethyl-4-methylidenepyrrolidine-3,3-dicarboxylate
CID 15429881
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (CID 134230679) is 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid is CCOC(=O)C1(C(=O)O)C(C)CC(=O)N1C.
What is the InChIKey of 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is UWHWZPGJOJUPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-4-16-9(15)10(8(13)14)6(2)5-7(12)11(10)3/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid?
2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134230679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).