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

C16H22N2O3 — CID 118738670

IUPACmethyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)N1CCN2C[C@H](CO)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)18-8-7-17-9-13(11-19)15(14(17)10-18)12-5-3-2-4-6-12/h2-6,13-15,19H,7-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeySWVSGKUWCWUFBB-RBSFLKMASA-N
MW290.36 g/mol
LogP1.14
Rot. Bonds2

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

methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 118738670) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID118738670
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)N1CCN2C[C@H](CO)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)18-8-7-17-9-13(11-19)15(14(17)10-18)12-5-3-2-4-6-12/h2-6,13-15,19H,7-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeySWVSGKUWCWUFBB-RBSFLKMASA-N
XLogP1.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (7R,8S,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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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 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) is methyl (7R,8S,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 methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is COC(=O)N1CCN2C[C@H](CO)[C@@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is SWVSGKUWCWUFBB-RBSFLKMASA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)18-8-7-17-9-13(11-19)15(14(17)10-18)12-5-3-2-4-6-12/h2-6,13-15,19H,7-11H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
methyl (7R,8S,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 290.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8S,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 118738670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).