1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one

C20H27N3O3 — CID 125417785

IUPAC1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2(CN(C(=O)c3ccccc3)C[C@H]3C[C@@H](O)CN32)C1
InChIInChI=1S/C20H27N3O3/c1-14(2)18(25)22-12-20(13-22)11-21(9-16-8-17(24)10-23(16)20)19(26)15-6-4-3-5-7-15/h3-7,14,16-17,24H,8-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyLEQWRXCQLXSEPC-IAGOWNOFSA-N
MW357.45 g/mol
LogP0.81
Rot. Bonds2

About 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one

1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one (PubChem CID 125417785) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
PubChem CID125417785
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2(CN(C(=O)c3ccccc3)C[C@H]3C[C@@H](O)CN32)C1
InChIInChI=1S/C20H27N3O3/c1-14(2)18(25)22-12-20(13-22)11-21(9-16-8-17(24)10-23(16)20)19(26)15-6-4-3-5-7-15/h3-7,14,16-17,24H,8-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyLEQWRXCQLXSEPC-IAGOWNOFSA-N
XLogP0.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one (CID 125417785) is 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC2(CN(C(=O)c3ccccc3)C[C@H]3C[C@@H](O)CN32)C1.
What is the InChIKey of 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
The InChIKey is LEQWRXCQLXSEPC-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)18(25)22-12-20(13-22)11-21(9-16-8-17(24)10-23(16)20)19(26)15-6-4-3-5-7-15/h3-7,14,16-17,24H,8-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one?
1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one has a molecular weight of 357.45 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one is sourced from PubChem (CID 125417785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).