8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate

C18H24N2O4 — CID 155900882

IUPAC8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)OC)C[C@H]12
InChIInChI=1S/C18H24N2O4/c1-3-24-17(21)16-14(13-7-5-4-6-8-13)11-19-9-10-20(12-15(16)19)18(22)23-2/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyNXARRUTYIORTLT-BZUAXINKSA-N
MW332.40 g/mol
LogP1.72
Rot. Bonds3

About 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate

8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate (PubChem CID 155900882) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
PubChem CID155900882
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)OC)C[C@H]12
InChIInChI=1S/C18H24N2O4/c1-3-24-17(21)16-14(13-7-5-4-6-8-13)11-19-9-10-20(12-15(16)19)18(22)23-2/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyNXARRUTYIORTLT-BZUAXINKSA-N
XLogP1.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-Ethyl 1-(3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoyl)piperidine-4-carboxylate
CID 78321036
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369
(3-Benzyl-6,8-dimethyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 76317011
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
methyl 2-[(2S,3S,6S)-3-benzyl-8-methyl-6-propyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354342
8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 8-methyl-2-phenyl-, methyl ester, (1R-(exo,exo))-
CID 3052048
Enalapril diketopiperazine
CID 14962498
methyl (2R,3R,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 13021204

Frequently Asked Questions

What is the IUPAC name of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The IUPAC name of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate (CID 155900882) is 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The canonical SMILES for 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)CN2CCN(C(=O)OC)C[C@H]12.
What is the InChIKey of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
The InChIKey is NXARRUTYIORTLT-BZUAXINKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-17(21)16-14(13-7-5-4-6-8-13)11-19-9-10-20(12-15(16)19)18(22)23-2/h4-8,14-16H,3,9-12H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate?
8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate is sourced from PubChem (CID 155900882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).