[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate

C21H28N2O6 — CID 7073644

IUPAC[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
SMILESCCOC(=O)CNC(=O)[C@H](OC(=O)c1ccccc1)C(C)(C)CN1CCCC1=O
InChIInChI=1S/C21H28N2O6/c1-4-28-17(25)13-22-19(26)18(29-20(27)15-9-6-5-7-10-15)21(2,3)14-23-12-8-11-16(23)24/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyUBZWYHAMVQJBQY-SFHVURJKSA-N
MW404.46 g/mol
LogP1.54
Rot. Bonds9

About [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate

[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate (PubChem CID 7073644) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
PubChem CID7073644
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate
SMILESCCOC(=O)CNC(=O)[C@H](OC(=O)c1ccccc1)C(C)(C)CN1CCCC1=O
InChIInChI=1S/C21H28N2O6/c1-4-28-17(25)13-22-19(26)18(29-20(27)15-9-6-5-7-10-15)21(2,3)14-23-12-8-11-16(23)24/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyUBZWYHAMVQJBQY-SFHVURJKSA-N
XLogP1.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
The IUPAC name of [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate (CID 7073644) is [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate is CCOC(=O)CNC(=O)[C@H](OC(=O)c1ccccc1)C(C)(C)CN1CCCC1=O.
What is the InChIKey of [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
The InChIKey is UBZWYHAMVQJBQY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-4-28-17(25)13-22-19(26)18(29-20(27)15-9-6-5-7-10-15)21(2,3)14-23-12-8-11-16(23)24/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate?
[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate has a molecular weight of 404.46 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3,3-dimethyl-1-oxo-4-(2-oxopyrrolidin-1-yl)butan-2-yl] benzoate is sourced from PubChem (CID 7073644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).