1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone

C19H25N3O3 — CID 125417238

IUPAC1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
SMILESCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C19H25N3O3/c1-14(23)21-12-19(13-21)11-20(9-16-8-17(24)10-22(16)19)18(25)7-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyGTQJAMCRPWMLGA-DLBZAZTESA-N
MW343.43 g/mol
LogP0.11
Rot. Bonds2

About 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone

1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone (PubChem CID 125417238) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
PubChem CID125417238
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
SMILESCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C19H25N3O3/c1-14(23)21-12-19(13-21)11-20(9-16-8-17(24)10-22(16)19)18(25)7-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyGTQJAMCRPWMLGA-DLBZAZTESA-N
XLogP0.11
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-2-phenylethanone
CID 162822732
1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125418774
1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-hydroxypropan-1-one
CID 125416802
N-[3-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
CID 125416790
1-[(7R,8aR)-1'-[(2-fluorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 125418597
1-[(7R,8aS)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 125418692
1-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 162799586
1-[(7R,8aR)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417817
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
1-[(7R,8aR)-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
CID 125416830
1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
CID 125417832
(7R,8aR)-1',2-bis(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418789

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone (CID 125417238) is 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone is CC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12.
What is the InChIKey of 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone?
The InChIKey is GTQJAMCRPWMLGA-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14(23)21-12-19(13-21)11-20(9-16-8-17(24)10-22(16)19)18(25)7-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone?
1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone has a molecular weight of 343.43 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone is sourced from PubChem (CID 125417238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).