(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate

C21H20N2O5 — CID 9455699

IUPAC(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1
InChIInChI=1S/C21H20N2O5/c1-2-27-20(25)13-5-8-15(9-6-13)28-21(26)14-7-10-17-16(12-14)22-19(24)18-4-3-11-23(17)18/h5-10,12,18H,2-4,11H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyRHIDSYDEOFGVML-SFHVURJKSA-N
MW380.40 g/mol
LogP3.00
Rot. Bonds4

About (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate

(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate (PubChem CID 9455699) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
PubChem CID9455699
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1
InChIInChI=1S/C21H20N2O5/c1-2-27-20(25)13-5-8-15(9-6-13)28-21(26)14-7-10-17-16(12-14)22-19(24)18-4-3-11-23(17)18/h5-10,12,18H,2-4,11H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyRHIDSYDEOFGVML-SFHVURJKSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 18171548
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 2999744
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 11923869
(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9456576
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
(6aS)-N-[(4-ethoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751386
[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 18280977
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531
(6aR)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 92726229
(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
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate (CID 9455699) is (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate is CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
The InChIKey is RHIDSYDEOFGVML-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-27-20(25)13-5-8-15(9-6-13)28-21(26)14-7-10-17-16(12-14)22-19(24)18-4-3-11-23(17)18/h5-10,12,18H,2-4,11H2,1H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate is sourced from PubChem (CID 9455699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).