(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid

C12H12N2O3 — CID 1487670

IUPAC(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21
InChIInChI=1S/C12H12N2O3/c15-11-10-2-1-5-14(10)9-4-3-7(12(16)17)6-8(9)13-11/h3-4,6,10H,1-2,5H2,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyILCIRRSQEUVMSA-SNVBAGLBSA-N
MW232.24 g/mol
LogP1.31
Rot. Bonds1

About (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid

(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid (PubChem CID 1487670) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
PubChem CID1487670
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21
InChIInChI=1S/C12H12N2O3/c15-11-10-2-1-5-14(10)9-4-3-7(12(16)17)6-8(9)13-11/h3-4,6,10H,1-2,5H2,(H,13,15)(H,16,17)/t10-/m1/s1
InChIKeyILCIRRSQEUVMSA-SNVBAGLBSA-N
XLogP1.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 79290980
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945
(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 41036602
tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate
CID 167883267
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 9455699
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9490303

Frequently Asked Questions

What is the IUPAC name of (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The IUPAC name of (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid (CID 1487670) is (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21.
What is the InChIKey of (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The InChIKey is ILCIRRSQEUVMSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-10-2-1-5-14(10)9-4-3-7(12(16)17)6-8(9)13-11/h3-4,6,10H,1-2,5H2,(H,13,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 1487670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).