ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C16H22N2O2 — CID 118738587

IUPACethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCOC(=O)[C@@H]1CN2CCNC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-2-20-16(19)13-11-18-9-8-17-10-14(18)15(13)12-6-4-3-5-7-12/h3-7,13-15,17H,2,8-11H2,1H3/t13-,14-,15+/m1/s1
InChIKeyBJZKDQISBMVTQE-KFWWJZLASA-N
MW274.36 g/mol
LogP1.24
Rot. Bonds3

About ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate

ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 118738587) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID118738587
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCOC(=O)[C@@H]1CN2CCNC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-2-20-16(19)13-11-18-9-8-17-10-14(18)15(13)12-6-4-3-5-7-12/h3-7,13-15,17H,2,8-11H2,1H3/t13-,14-,15+/m1/s1
InChIKeyBJZKDQISBMVTQE-KFWWJZLASA-N
XLogP1.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-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 ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 118738587) is ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CCOC(=O)[C@@H]1CN2CCNC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is BJZKDQISBMVTQE-KFWWJZLASA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-16(19)13-11-18-9-8-17-10-14(18)15(13)12-6-4-3-5-7-12/h3-7,13-15,17H,2,8-11H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R,8aS)-8-phenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118738587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).