2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C18H26N2O4 — CID 118738659

IUPAC2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOCCOC(=O)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C18H26N2O4/c1-23-9-10-24-18(22)20-8-7-19-11-15(13-21)17(16(19)12-20)14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeyLISXXAOVERCDKK-BBWFWOEESA-N
MW334.42 g/mol
LogP1.16
Rot. Bonds5

About 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 118738659) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID118738659
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOCCOC(=O)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C18H26N2O4/c1-23-9-10-24-18(22)20-8-7-19-11-15(13-21)17(16(19)12-20)14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3/t15-,16+,17-/m0/s1
InChIKeyLISXXAOVERCDKK-BBWFWOEESA-N
XLogP1.16
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

[(7S,8R,8aS)-2-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
CID 118738656
[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
CID 118738657
1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
CID 118738658
[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
CID 118738668
1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 118738669
methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118738670
methyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 132452785
1-[(7R,8S,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 132456431
[(7R,8S,8aS)-2-(oxetan-3-yl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]methanol
CID 132457155
(4aR,5R)-5-phenyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 10889341
(4aR,5S)-5-phenyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 11830892
8a-Benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid
CID 22293343

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 118738659) is 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is COCCOC(=O)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is LISXXAOVERCDKK-BBWFWOEESA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-9-10-24-18(22)20-8-7-19-11-15(13-21)17(16(19)12-20)14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 118738659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).