tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate

C21H28N4O4 — CID 167883267

IUPACtert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)C1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(28)24-10-8-14(12-24)22-18(26)13-6-7-16-15(11-13)23-19(27)17-5-4-9-25(16)17/h6-7,11,14,17H,4-5,8-10,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyUDXKJOCFKUMANG-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 167883267) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID167883267
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)C1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(28)24-10-8-14(12-24)22-18(26)13-6-7-16-15(11-13)23-19(27)17-5-4-9-25(16)17/h6-7,11,14,17H,4-5,8-10,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyUDXKJOCFKUMANG-UHFFFAOYSA-N
XLogP2.35
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate 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 tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate (CID 167883267) is tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)C1.
What is the InChIKey of tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UDXKJOCFKUMANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(28)24-10-8-14(12-24)22-18(26)13-6-7-16-15(11-13)23-19(27)17-5-4-9-25(16)17/h6-7,11,14,17H,4-5,8-10,12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167883267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).