ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate

C17H20N2O4 — CID 56641087

IUPACethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](c2ccccc2)N2CCC[C@H]2C1=O
InChIInChI=1S/C17H20N2O4/c1-2-23-14(20)11-19-16(21)13-9-6-10-18(13)15(17(19)22)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3/t13-,15-/m0/s1
InChIKeyVMDOCWQYLZNSHX-ZFWWWQNUSA-N
MW316.36 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate

ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate (PubChem CID 56641087) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate
PubChem CID56641087
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](c2ccccc2)N2CCC[C@H]2C1=O
InChIInChI=1S/C17H20N2O4/c1-2-23-14(20)11-19-16(21)13-9-6-10-18(13)15(17(19)22)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3/t13-,15-/m0/s1
InChIKeyVMDOCWQYLZNSHX-ZFWWWQNUSA-N
XLogP1.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate 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 ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate (CID 56641087) is ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate is CCOC(=O)CN1C(=O)[C@H](c2ccccc2)N2CCC[C@H]2C1=O.
What is the InChIKey of ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate?
The InChIKey is VMDOCWQYLZNSHX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-14(20)11-19-16(21)13-9-6-10-18(13)15(17(19)22)12-7-4-3-5-8-12/h3-5,7-8,13,15H,2,6,9-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate?
ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate has a molecular weight of 316.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,8aS)-1,3-dioxo-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazin-2-yl]acetate is sourced from PubChem (CID 56641087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).