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

C22H24N2O3 — CID 10713819

IUPACmethyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@H]2CN[C@@H](Cc3ccccc3)C(=O)N21
InChIInChI=1S/C22H24N2O3/c1-27-22(26)20-18(16-10-6-3-7-11-16)13-17-14-23-19(21(25)24(17)20)12-15-8-4-2-5-9-15/h2-11,17-20,23H,12-14H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyUOEAKHPFGIRWIN-YRPNKDGESA-N
MW364.44 g/mol
LogP2.13
Rot. Bonds4

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

methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 10713819) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate
PubChem CID10713819
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Namemethyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@H]2CN[C@@H](Cc3ccccc3)C(=O)N21
InChIInChI=1S/C22H24N2O3/c1-27-22(26)20-18(16-10-6-3-7-11-16)13-17-14-23-19(21(25)24(17)20)12-15-8-4-2-5-9-15/h2-11,17-20,23H,12-14H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyUOEAKHPFGIRWIN-YRPNKDGESA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate (CID 10713819) is methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)C[C@H]2CN[C@@H](Cc3ccccc3)C(=O)N21.
What is the InChIKey of methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is UOEAKHPFGIRWIN-YRPNKDGESA-N. The full InChI is InChI=1S/C22H24N2O3/c1-27-22(26)20-18(16-10-6-3-7-11-16)13-17-14-23-19(21(25)24(17)20)12-15-8-4-2-5-9-15/h2-11,17-20,23H,12-14H2,1H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7R,8aS)-3-benzyl-4-oxo-7-phenyl-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 10713819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).